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Mon Apr 4 '16 0:12am E(MP4) - E(MP3) = -26 hartrees? David Shobe (20)

Tue Apr 5 '16 12:42pm Re: E(MP4) - E(MP3) = -26 hartrees? Pedro Silva (14)
Wed Apr 6 '16 10:07pm Re: E(MP4) - E(MP3) = -26 hartrees? Alex Granovsky (13)

Sat Apr 9 '16 8:37am Re^2: E(MP4) - E(MP3) = -26 hartrees? David Shobe (2)

Sun Apr 3 '16 10:30pm D-PCM parameters for MeCN olgerdovich (14)

Wed Apr 6 '16 11:19pm Re: D-PCM parameters for MeCN Alex Granovsky (9)

Thu Mar 31 '16 2:41pm basic question Remi (36)

Thu Apr 7 '16 0:13am Re: basic question Alex Granovsky (9)

Wed Mar 23 '16 7:00am Too many iterations in CPHF (MP2 gradient calc) David Shobe (32)

Thu Mar 24 '16 10:11pm Re: Too many iterations in CPHF (MP2 gradient calc) Alex Granovsky (30)

Fri Mar 25 '16 0:49am Re^2: Too many iterations in CPHF (MP2 gradient calc) David Shobe (24)

Fri Mar 25 '16 5:02am Re^3: Too many iterations in CPHF (MP2 gradient calc) David Shobe (22)

Fri Mar 25 '16 11:43pm Re^4: Too many iterations in CPHF (MP2 gradient calc) Alex Granovsky (22)

Tue Mar 22 '16 2:03pm Restarting Hessian calculation for optimized geometry.. Siddheshwar Chopra (23)

Thu Mar 24 '16 10:18pm Re: Restarting Hessian calculation for optimized geometry.. Alex Granovsky (21)

Fri Mar 25 '16 7:12am Re^2: Restarting Hessian calculation for optimized geometry.. Siddheshwar Chopra (17)

Fri Mar 25 '16 11:47pm Re^3: Restarting Hessian calculation for optimized geometry.. Alex Granovsky (22)

Tue Mar 15 '16 4:03pm Question on optimization of conical intersections using method CONIC GrEv (31)

Thu Mar 24 '16 10:25pm Re: Question on optimization of conical intersections using method CONIC Alex Granovsky (18)

Fri Mar 11 '16 12:24pm How to get Hamiltonian of a material? Siddheshwar Chopra (40)

Mon Mar 14 '16 6:26pm Re: How to get Hamiltonian of a material? Alex Granovsky (37)

Tue Mar 15 '16 9:57am Re^2: How to get Hamiltonian of a material? Siddheshwar Chopra (30)

Thu Mar 10 '16 2:21am The first SCF step is a disaster David Shobe (41)

Thu Mar 10 '16 6:32pm Re: The first SCF step is a disaster Pedro Silva (35)

Fri Mar 11 '16 6:35am Re^2: The first SCF step is a disaster David Shobe (24)

Thu Mar 10 '16 11:16pm Re: The first SCF step is a disaster Alex Granovsky (27)

Fri Mar 11 '16 1:15am Re^2: The first SCF step is a disaster David Shobe (22)
Fri Mar 11 '16 1:19am Re^2: The first SCF step is a disaster David Shobe (29)

Mon Mar 14 '16 2:23pm Re^3: The first SCF step is a disaster Alex Granovsky (23)

Mon Mar 14 '16 6:07pm Re^4: The first SCF step is a disaster Pedro Silva (24)

Mon Mar 14 '16 6:22pm Re^5: The first SCF step is a disaster Alex Granovsky (28)

Mon Mar 7 '16 4:16pm Accuracy of computed energy Lucas (39)

Mon Mar 7 '16 9:34pm Re: Accuracy of computed energy GrEv (35)

Mon Mar 7 '16 11:26pm Re^2: Accuracy of computed energy Lucas (35)

Tue Mar 8 '16 5:17pm Re^3: Accuracy of computed energy olgerdovich (33)

Sun Mar 6 '16 4:06pm Alternative NBO code / moden-format PeterP (43)

Mon Mar 7 '16 1:37am Re: Alternative NBO code / moden-format Wenli Zou (34)

Wed Mar 9 '16 4:43pm Re^2: Alternative NBO code / molden-format PeterP (21)

Fri Mar 4 '16 4:02pm Setting up internal coordinate "dihedral angle between planes I-J-K and K-L-M ("ecoded coordinate type" 6) GrEv (29)

Sun Mar 6 '16 8:33pm Re: Setting up internal coordinate "dihedral angle between planes I-J-K and K-L-M ("ecoded coordinate type" 6) Alex Granovsky (21)

Fri Mar 4 '16 11:52am number of atoms ( comparing Macmolplt and Chemcraft ) Masoud Nahali (35)

Sat Mar 5 '16 4:02pm Re: number of atoms ( comparing Macmolplt and Chemcraft ) Alex Granovsky (32)

Thu Mar 3 '16 4:04pm Strange difference in configuration coefficients between the output of geom. optimization and the output of single-point calculation GrEv (31)

Sun Mar 6 '16 8:21pm Re: Strange difference in configuration coefficients between the output of geom. optimization and the output of single-point calculation Alex Granovsky (26)

Tue Mar 1 '16 3:39pm Question on MKLNP and NP options GrEv (32)

Sun Mar 6 '16 9:04pm Re: Question on MKLNP and NP options Alex Granovsky (23)

Mon Feb 15 '16 2:25pm Performance of numerical geometry optimization in FF GrEv (63)

Wed Feb 17 '16 1:37am Re: Performance of numerical geometry optimization in FF Alex Granovsky (58)

Thu Feb 18 '16 2:16pm Re^2: Performance of numerical geometry optimization in FF GrEv (47)

Fri Feb 26 '16 10:56pm Re^3: Performance of numerical geometry optimization in FF Alex Granovsky (38)

Fri Feb 12 '16 5:39pm Interface for QM/MM calculations with FF GrEv (54)

Fri Feb 26 '16 10:58pm Re: Interface for QM/MM calculations with FF Alex Granovsky (33)

Wed Feb 10 '16 11:09pm Ghost torsion definition GrEv (50)
Thu Feb 4 '16 9:35pm Printing out the energy of all states during SA-MCSCF geometry optimization GrEv (60)

Sat Feb 6 '16 6:23pm Re: Printing out the energy of all states during SA-MCSCF geometry optimization Alex Granovsky (45)

Fri Jan 29 '16 7:25pm Different basis sets for different atoms Henrique C. S. Junior (65)

Sun Jan 31 '16 7:50am Re: Different basis sets for different atoms Jawwad (71)
Tue Feb 2 '16 9:36pm Re: Different basis sets for different atoms Alex Granovsky (60)

Sat Jan 23 '16 8:36am Silver NHC carbene Jawwad (91)

Tue Feb 2 '16 9:12pm Re: Silver NHC carbene Alex Granovsky (57)

Mon Jan 18 '16 8:36pm Syntax for linking input file Franklin Chen (84)

Mon Jan 25 '16 9:31pm Re: Syntax for linking input file Alex Granovsky (51)
Tue Feb 2 '16 9:40pm Re: Syntax for linking input file Alex Granovsky (43)

Mon Jan 18 '16 5:09pm Problems with optimization in DLC with atoms having frozen Cartesian coordinates GrEv (68)

Tue Feb 2 '16 9:49pm Re: Problems with optimization in DLC with atoms having frozen Cartesian coordinates Alex Granovsky (32)

Thu Jan 14 '16 7:51pm How to freeze rotation of the atoms frozen with IFRZAT keyword GrEv (73)

Sun Jan 17 '16 5:26pm Re: How to freeze rotation of the atoms frozen with IFRZAT keyword Alex Granovsky (69)

Tue Jan 19 '16 6:50pm Re^2: How to freeze rotation of the atoms frozen with IFRZAT keyword GrEv (67)

Tue Feb 2 '16 9:54pm Re^3: How to freeze rotation of the atoms frozen with IFRZAT keyword Alex Granovsky (30)

Thu Jan 14 '16 1:25pm Is optimization in DLC with some frozen internal coordinates AND in addition some frozen Cartesian coordinates possible? GrEv (54)

Sun Jan 17 '16 5:20pm Re: Is optimization in DLC with some frozen internal coordinates AND in addition some frozen Cartesian coordinates possible? Alex Granovsky (60)

Tue Jan 12 '16 12:16pm Problem with SOC (spin-orbit coupling) calculations Maksim Shundalau (74)

Thu Jan 14 '16 4:16pm Re: Problem with SOC (spin-orbit coupling) calculations Alex Granovsky (77)

Fri Jan 15 '16 11:58am Re^2: Problem with SOC (spin-orbit coupling) calculations Maksim Shundalau (66)

Sun Jan 17 '16 7:04pm Re^3: Problem with SOC (spin-orbit coupling) calculations Alex Granovsky (79)

Mon Jan 18 '16 10:07am Re^4: Problem with SOC (spin-orbit coupling) calculations Maksim Shundalau (75)

Tue Dec 29 '15 7:48pm calculation using aug-cc-pvtz basis set Mridula Guin (99)

Mon Jan 4 '16 5:27pm Re: calculation using aug-cc-pvtz basis set GrEv (83)

Tue Jan 5 '16 8:57am Re^2: calculation using aug-cc-pvtz basis set Mridula Guin (74)

Tue Jan 5 '16 3:25pm Re^3: calculation using aug-cc-pvtz basis set GrEv (79)

Wed Jan 6 '16 11:59pm Re: calculation using aug-cc-pvtz basis set Alex Granovsky (80)

Thu Jan 7 '16 8:21am Re^2: calculation using aug-cc-pvtz basis set Mridula Guin (79)

Thu Jan 7 '16 12:26pm Re^3: calculation using aug-cc-pvtz basis set GrEv (88)

Fri Jan 8 '16 8:36am Re^4: calculation using aug-cc-pvtz basis set Mridula Guin (105)

Fri Jan 8 '16 12:17pm Re^5: calculation using aug-cc-pvtz basis set GrEv (103)

Fri Jan 8 '16 8:19pm Re^6: calculation using aug-cc-pvtz basis set James A Hoobler (131)

Mon Jan 11 '16 8:06am Re^7: calculation using aug-cc-pvtz basis set Mridula Guin (227)

Mon Jan 11 '16 2:46pm Re^8: calculation using aug-cc-pvtz basis set Pedro Silva (302)

Mon Jan 11 '16 3:10pm Re^9: calculation using aug-cc-pvtz basis set Alex Granovsky (316)

Thu Dec 17 '15 12:18pm Inconvenience with visualization of orbitals when number of shells > 1000 GrEv (335)
Fri Dec 11 '15 5:40pm Is optimization in DLC with some frozen Cartesian coordinates possible? GrEv (114)

Sat Dec 12 '15 0:02am Re: Is optimization in DLC with some frozen Cartesian coordinates possible? Alex Granovsky (111)

Mon Dec 7 '15 11:29pm Documentation updated Thomas Pijper (146)
Mon Dec 7 '15 12:39pm How to output info on CSF decomposition of the states during SA-MCSCF geometry optimization GrEv (132)

Fri Dec 11 '15 11:54pm Re: How to output info on CSF decomposition of the states during SA-MCSCF geometry optimization Alex Granovsky (99)

Fri Dec 4 '15 10:55pm CI job using PCM Andre (146)

Fri Dec 11 '15 11:50pm Re: CI job using PCM Alex Granovsky (75)

Thu Dec 3 '15 5:20pm Use of the same initial orbitals during geometry optimization with MCSCF GrEv (141)

Thu Dec 3 '15 9:54pm Re: Use of the same initial orbitals during geometry optimization with MCSCF Alex Granovsky (119)

Fri Dec 11 '15 11:56pm Re^2: Use of the same initial orbitals during geometry optimization with MCSCF Alex Granovsky (61)

Mon Nov 30 '15 6:00pm Weight of the reference in the XMCQDPT2 WF GrEv (140)

Thu Dec 3 '15 9:58pm Re: Weight of the reference in the XMCQDPT2 WF Alex Granovsky (93)

Fri Dec 4 '15 1:00pm Re^2: Weight of the reference in the XMCQDPT2 WF GrEv (80)

Fri Dec 4 '15 9:09pm Re^3: Weight of the reference in the XMCQDPT2 WF Alex Granovsky (73)

Fri Nov 27 '15 6:06pm EDSHFT parameter in XMCQDPT2 calculations GrEv (142)

Sat Nov 28 '15 9:50pm Re: EDSHFT parameter in XMCQDPT2 calculations Alexei Popov (122)

Mon Nov 30 '15 6:05pm Re^2: EDSHFT parameter in XMCQDPT2 calculations GrEv (95)

Fri Dec 4 '15 11:37pm Re^3: EDSHFT parameter in XMCQDPT2 calculations Alexei Popov (76)

Wed Nov 25 '15 9:51am How tdprp works Kaushik Hatua (109)

Wed Nov 25 '15 7:36pm Re: How tdprp works Alex Granovsky (109)

Wed Nov 18 '15 6:24pm dipole moment Mihai Medeleanu (191)

Fri Nov 20 '15 3:06pm Re: dipole moment Alex Granovsky (183)

Fri Nov 20 '15 9:03pm Re^2: dipole moment, Dear Alex,, Many thanks! It worked!, All the best!, Mihai Mihai Medeleanu (145)

Sat Oct 31 '15 1:34am Some Questions on CI (GUGA) PeterP (189)

Sat Oct 31 '15 11:06am Re: Some Questions on CI (GUGA) Thomas Pijper (170)

Tue Nov 3 '15 8:41pm Re^2: Some Questions on CI (GUGA) PeterP (137)

Sun Nov 8 '15 4:02am Re^3: Some Questions on CI (GUGA) Alex Granovsky (123)

Tue Oct 20 '15 9:23am Request to add Long Ranged Functionals... Siddheshwar Chopra (184)
Fri Oct 16 '15 11:07am Reduce disk space for large MP2 jobs Yura Vishnevskiy (176)

Fri Oct 16 '15 3:46pm Re: Reduce disk space for large MP2 jobs Yura Vishnevskiy (142)

Fri Oct 16 '15 4:52pm Re^2: Reduce disk space for large MP2 jobs Alex Granovsky (118)

Fri Oct 16 '15 5:14pm Re^3: Reduce disk space for large MP2 jobs Yura Vishnevskiy (125)

Wed Sep 23 '15 0:09am Can't freeze multiple bond lengths in GAMESS-US. Any ideas as to why? Mr. Cho (268)

Sat Oct 3 '15 8:56pm Re: Can't freeze multiple bond lengths in GAMESS-US. Any ideas as to why? Alexei Popov (178)

Sat Sep 19 '15 0:36am Some input file run while others refuse to run Adebayo A. Adeniyi (233)

Sun Sep 20 '15 3:45am Re: Some input file run while others refuse to run Alex Granovsky (176)

Sun Sep 20 '15 5:24am Re^2: Some input file run while others refuse to run Adebayo A. Adeniyi (137)

Tue Sep 22 '15 3:13pm Re^3: Some input file run while others refuse to run Alex Granovsky (126)

Wed Sep 23 '15 8:40am Re^4: Some input file run while others refuse to run Adebayo A. Adeniyi (137)

Sun Oct 4 '15 6:28pm Re^5: Some input file run while others refuse to run Alex Granovsky (93)

Mon Oct 5 '15 1:12pm Re^6: Some input file run while others refuse to run Adebayo A. Adeniyi (105)

Wed Nov 25 '15 7:42pm Re^7: Some input file run while others refuse to run Alex Granovsky (75)

Tue Sep 15 '15 8:40pm MP2 geomerty oscillation Pavlo Solntsev (143)

Sat Sep 19 '15 1:58pm Re: MP2 geomerty oscillation olgerdovich (136)

Thu Sep 3 '15 10:35pm Documentation updated Thomas Pijper (281)
Thu Sep 3 '15 8:34pm Firefly version 8.1.1 is available for download Alex Granovsky (340)
Wed Sep 2 '15 12:28pm Generation of NTOs... Siddheshwar Chopra (233)

Thu Sep 3 '15 10:46pm Re: Generation of NTOs... Alex Granovsky (167)

Fri Sep 11 '15 1:17pm Re^2: Generation of NTOs... Siddheshwar Chopra (135)

Sun Sep 13 '15 2:50am Re^3: Generation of NTOs... Alex Granovsky (107)

Mon Aug 31 '15 12:08pm Large CI calculations with Firefly Evge (157)

Tue Sep 1 '15 0:26am Re: Large CI calculations with Firefly Alex Granovsky (157)

Tue Sep 1 '15 2:34pm Re^2: Large CI calculations with Firefly Evge (152)

Wed Sep 2 '15 11:56pm Re^3: Large CI calculations with Firefly Alex Granovsky (131)

Thu Sep 3 '15 1:50pm Re^4: Large CI calculations with Firefly Evge (135)

Sun Aug 30 '15 0:50am (Relaxed) surface scan PeterP (173)

Tue Sep 1 '15 0:24am Re: (Relaxed) surface scan Alex Granovsky (201)

Tue Sep 1 '15 7:53pm Re^2: (Relaxed) surface scan PeterP (146)

Thu Aug 20 '15 12:21pm Differences between MCSCF and XMCQDPT2 results Panwang Zhou (271)

Thu Aug 20 '15 7:16pm Re: Differences between MCSCF and XMCQDPT2 results Alex Granovsky (226)

Fri Aug 21 '15 11:44am Re^2: Differences between MCSCF and XMCQDPT2 results Panwang Zhou (170)

Fri Aug 21 '15 4:53pm Re^3: Differences between MCSCF and XMCQDPT2 results Alex Granovsky (146)

Thu Aug 20 '15 10:56am fatal error in MP2 single point energy calculation Mridula Guin (166)

Thu Aug 20 '15 7:06pm Re: fatal error in MP2 single point energy calculation Alex Granovsky (165)

Fri Aug 21 '15 8:33am Re^2: fatal error in MP2 single point energy calculation Mridula Guin (175)

Fri Aug 21 '15 4:41pm Re^3: fatal error in MP2 single point energy calculation Alex Granovsky (124)

Tue Aug 25 '15 9:01am Re^4: fatal error in MP2 single point energy calculation Mridula Guin (164)

Wed Aug 19 '15 3:23am IRC run: please, explain how to get result olgerdovich (190)

Thu Aug 20 '15 7:04pm Re: IRC run: please, explain how to get result Alex Granovsky (203)

Fri Aug 14 '15 5:39pm ** this message has been deleted ** lps535 (37)

Sun Aug 16 '15 9:20pm Re: Error! hessian calculation in gamess. Alex Granovsky (218)

Wed Aug 12 '15 9:22am Is computational speed of TDDFT calculations affected drastically by hyperthreading? Siddheshwar Chopra (211)

Sun Aug 16 '15 9:24pm Re: Is computational speed of TDDFT calculations affected drastically by hyperthreading? Alex Granovsky (162)

Wed Aug 12 '15 6:39am FATAL: TOO MANY ITERATIONS IN CPKS!...In TDDFT Siddheshwar Chopra (186)

Sun Aug 16 '15 9:14pm Re: FATAL: TOO MANY ITERATIONS IN CPKS!...In TDDFT Alex Granovsky (148)

Mon Aug 3 '15 8:22am A question about XMCQDPT2 Maksim Shundalau (249)

Wed Aug 5 '15 6:18am Re: A question about XMCQDPT2 Alex Granovsky (212)

Wed Aug 5 '15 8:38pm Re^2: A question about XMCQDPT2 Maksim Shundalau (186)

Mon Aug 3 '15 6:52am TDDFT related error.... Siddheshwar Chopra (167)

Wed Aug 5 '15 6:11am Re: TDDFT related error.... Alex Granovsky (158)

Wed Aug 5 '15 6:58am Re^2: TDDFT related error.... Siddheshwar Chopra (151)

Thu Aug 6 '15 7:33am Re^3: TDDFT related error....(SOLVED) Siddheshwar Chopra (143)

Thu Jul 30 '15 11:02pm Implementation of Plane wave basis set Rahul Singh (180)

Thu Jul 30 '15 11:11pm Re: Implementation of Plane wave basis set Alex Granovsky (200)

Wed Jul 29 '15 2:22pm TDPRP=.t. related question.... Siddheshwar Chopra (167)

Fri Jul 31 '15 0:13am Re: TDPRP=.t. related question.... Alex Granovsky (154)

Fri Jul 31 '15 9:03am Re^2: TDPRP=.t. related question.... Siddheshwar Chopra (144)

Fri Jul 31 '15 7:10pm Re^3: TDPRP=.t. related question.... Alex Granovsky (146)

Mon Jul 27 '15 2:18pm Can small imaginary frequencies be ignored? Siddheshwar Chopra (204)

Wed Jul 29 '15 0:43am Re: Can small imaginary frequencies be ignored? Alex Granovsky (192)

Wed Jul 29 '15 2:22pm Re^2: Can small imaginary frequencies be ignored? Siddheshwar Chopra (159)

Wed Jul 29 '15 9:26pm Re^3: Can small imaginary frequencies be ignored? Jim Kress (268)
Fri Jul 31 '15 0:28am Re^3: Can small imaginary frequencies be ignored? Alex Granovsky (162)

Fri Jul 17 '15 8:33am Imaginary frequency Mridula Guin (260)

Mon Jul 20 '15 1:07am Re: Imaginary frequency Alex Granovsky (229)

Mon Jul 20 '15 7:50am Re^2: Imaginary frequency Mridula Guin (179)

Tue Jul 21 '15 4:54pm Re^3: Imaginary frequency Alex Granovsky (168)

Tue Jul 21 '15 8:00pm Re^4: Imaginary frequency Siddheshwar Chopra (165)

Thu Jul 23 '15 11:26am Re^5: Imaginary frequency Mridula Guin (153)

Tue Jul 14 '15 8:41am Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (206)

Tue Jul 21 '15 4:56pm Re: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Alex Granovsky (166)

Fri Jul 24 '15 11:03am Re^2: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (148)

Wed Jul 29 '15 1:07am Re^3: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Alex Granovsky (144)

Wed Jul 29 '15 2:31pm Re^4: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (125)

Wed Jul 29 '15 2:44pm Re^5: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Siddheshwar Chopra (90)

Fri Jul 31 '15 0:33am Re^6: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Alex Granovsky (139)

Wed Jul 29 '15 7:15pm Re^4: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Jim Kress (128)

Fri Jul 31 '15 1:02am Re^5: Calculation of dielectric constant at Freq= 1KHz.. Help needed. Alex Granovsky (139)

Mon Jul 13 '15 1:37pm not enough memory David G. (213)

Mon Jul 13 '15 6:57pm Re: not enough memory Pedro Silva (227)

Tue Jul 7 '15 2:32pm Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed.. Siddheshwar Chopra (211)

Tue Jul 7 '15 5:25pm Re: Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed.. Pedro Silva (187)

Wed Jul 8 '15 10:54pm Re^2: Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed.. Alex Granovsky (197)

Thu Jul 9 '15 9:36am Re^3: Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed.. Siddheshwar Chopra (196)

Mon Jul 6 '15 1:51am Semi-empirical calculations in Firefly Franklin Chen (202)

Mon Jul 6 '15 3:19am Re: Semi-empirical calculations in Firefly olgerdovich (184)

Thu Jul 9 '15 5:34pm Re^2: Semi-empirical calculations in Firefly Franklin Chen (165)

Thu Jul 9 '15 10:38pm Re^3: Semi-empirical calculations in Firefly Thomas Pijper (193)

Sun Jul 5 '15 7:50pm (SOLVED, UPDATED) imaginary frequency along H-bond, how to get rid of it? olgerdovich (212)

Tue Jul 7 '15 5:29pm Re: imaginary frequency along H-bond, how to get rid of it? Pedro Silva (157)

Sat Jul 11 '15 1:50pm Re^2: imaginary frequency along H-bond, how to get rid of it? olgerdovich (170)

Sat Jul 11 '15 8:39pm Re^3: imaginary frequency along H-bond, how to get rid of it? Pedro Silva (159)

Sat Jul 11 '15 9:39pm Re^4: imaginary frequency along H-bond, how to get rid of it? Alex Granovsky (150)

Mon Aug 24 '15 3:25pm Re^5: imaginary frequency along H-bond, how to get rid of it? olgerdovich (125)

Mon Aug 24 '15 3:26pm Re^4: imaginary frequency along H-bond, how to get rid of it? olgerdovich (113)

Sun Jul 5 '15 7:14pm How should one treat ET between singlet and doublet species? olgerdovich (170)

Tue Jul 7 '15 5:47pm Re: How should one treat ET between singlet and doublet species? Pedro Silva (157)

Fri Jul 3 '15 1:45pm error while loading shared libraries: libmpich.so makhyoun (164)
Fri Jul 3 '15 1:41pm firefly linked to openmpi-1.6.x makhyoun (162)

Fri Jul 3 '15 9:38pm Re: firefly linked to openmpi-1.6.x Alex Granovsky (173)

Sat Jun 27 '15 6:09pm error while loading shared libraries: libmpich.so makhyoun (208)

Mon Jun 29 '15 7:33pm Re: error while loading shared libraries: libmpich.so Alex Granovsky (204)

Thu Jun 25 '15 2:17am IRC for MEP calculation alexandra (189)

Fri Jun 26 '15 3:48pm Re: IRC for MEP calculation Alex Granovsky (184)

Sun Jul 5 '15 4:10am Re^2: IRC for MEP calculation alexandra (146)

Sun Jul 5 '15 5:24pm Re^3: IRC for MEP calculation Alex Granovsky (150)

Thu Jun 25 '15 0:08am Visualization of molecular orbitals Amir Nasser Shamkhali (210)

Thu Jun 25 '15 1:30am Re: Visualization of molecular orbitals alexandra (189)
Fri Jun 26 '15 3:53pm Re: Visualization of molecular orbitals Alex Granovsky (186)

Tue Jul 21 '15 8:11pm Re^2: Visualization of molecular orbitals Siddheshwar Chopra (139)

Wed Jun 24 '15 10:29pm Run on more than one node makhyoun (170)

Fri Jun 26 '15 4:12pm Re: Run on more than one node Alex Granovsky (207)

Wed Jun 24 '15 8:47am Standard perormance test Alex Nest (166)

Fri Jun 26 '15 3:17pm Re: Standard perormance test Alex Granovsky (172)

Sun Jun 28 '15 9:17am Re^2: Standard perormance test Alex Nest (128)

Wed Jul 1 '15 9:28pm Re^3: Standard perormance test Alex Granovsky (161)
Mon Jul 20 '15 1:01am Re^3: Standard perormance test Alex Granovsky (141)

Wed Jun 24 '15 0:03am Dynamic Reaction Coordinate alexandra (201)

Fri Jun 26 '15 3:34pm Re: Dynamic Reaction Coordinate Alex Granovsky (188)

Fri Jun 19 '15 10:18pm Calculation of Deformation Density Arshad Mehmood (196)

Fri Jun 26 '15 4:23pm Re: Calculation of Deformation Density Alex Granovsky (163)

Tue May 19 '15 2:10pm *ERR* FM-19 FORMAT missing repeatable edit descriptor Yura Vishnevskiy (318)

Tue May 19 '15 6:05pm Re: *ERR* FM-19 FORMAT missing repeatable edit descriptor Alex Granovsky (329)

Tue May 19 '15 9:28pm Re^2: *ERR* FM-19 FORMAT missing repeatable edit descriptor Yura Vishnevskiy (263)

Tue May 19 '15 9:58pm Re^3: *ERR* FM-19 FORMAT missing repeatable edit descriptor Alex Granovsky (201)

Wed May 27 '15 10:33am Re^4: *ERR* FM-19 FORMAT missing repeatable edit descriptor Yura Vishnevskiy (178)

Mon May 18 '15 11:34am Batmaker for firefly Mridula Guin (225)

Tue May 19 '15 11:21pm Re: Batmaker for firefly Alex Granovsky (180)

Tue May 19 '15 11:29pm Re^2: Batmaker for firefly Alex Granovsky (192)

Wed May 20 '15 10:31am Re^3: Batmaker for firefly Mridula Guin (180)
Mon May 25 '15 11:33am Re^3: Batmaker for firefly Siddheshwar Chopra (164)

Thu May 14 '15 6:57am Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Siddheshwar Chopra (179)

Fri May 22 '15 10:15pm Re: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Alex Granovsky (196)

Mon May 25 '15 11:27am Re^2: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Siddheshwar Chopra (163)

Mon May 25 '15 11:43am Re^3: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Siddheshwar Chopra (158)

Sun May 31 '15 11:04pm Re^4: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT? Alex Granovsky (207)

Thu May 7 '15 2:58pm Firefly can not calculate PCM using semiempirical method atthar (223)

Thu May 7 '15 9:18pm Re: Firefly can not calculate PCM using semiempirical method Alex Granovsky (216)

Sat May 2 '15 4:33pm I want to make clear about Solvation Free Energy atthar (206)

Thu May 28 '15 10:02pm Re: I want to make clear about Solvation Free Energy Alex Granovsky (199)

Tue Apr 28 '15 1:16pm How do I analyze AIM from Firefly/PC-GAMESS output? atthar (232)

Sun May 3 '15 1:14am Re: How do I analyze AIM from Firefly/PC-GAMESS output? Alex Granovsky (308)

Thu Apr 16 '15 7:32pm Conical Intersection Properties Dobromir Antonov Kalchevski (229)

Mon Apr 27 '15 1:43am Re: Conical Intersection Properties Alex Granovsky (239)

Wed Apr 29 '15 1:50am Re^2: Conical Intersection Properties Dobromir Antonov Kalchevski (205)

Sat Apr 11 '15 1:24pm Running punch file for incomplete calculation Amir Nasser Shamkhali (211)

Tue Apr 14 '15 12:45pm Re: Running punch file for incomplete calculation Pedro Silva (239)

Fri Apr 10 '15 10:28am Documentation updated Thomas Pijper (249)
Wed Apr 8 '15 4:42pm Debian doesn't see firefly810 tadeusz (226)

Thu Apr 9 '15 4:41pm Re: Debian doesn't see firefly810 Pavlo Solntsev (203)

Fri Apr 10 '15 2:16pm Re^2: Debian doesn't see firefly810 tadeusz (189)

Thu Apr 9 '15 6:19pm Re: Debian doesn't see firefly810 Alex Granovsky (191)

Fri Apr 10 '15 2:17pm , Re^2: Debian doesn't see firefly810 tadeusz (191)
Thu Apr 16 '15 11:15am Re^2: Debian doesn't see firefly810 tadeusz (193)

Tue Apr 7 '15 3:13am I got negative frequency when i did semiempirical calculation using PM3 method atthar (211)

Fri Apr 10 '15 11:54pm Re: I got negative frequency when i did semiempirical calculation using PM3 method Alex Granovsky (172)

Mon Apr 6 '15 8:56am Conical interestion Abhineet Agarwal (256)

Fri Apr 10 '15 11:55pm Re: Conical interestion Alex Granovsky (195)

Sat Apr 11 '15 1:16pm Re^2: Conical interestion Abhineet Agarwal (231)

Mon Apr 13 '15 9:05am Re^3: Conical interestion Abhineet Agarwal (196)

Thu Apr 16 '15 2:30am Re^4: Conical interestion Alex Granovsky (183)

Fri Apr 17 '15 9:23am Re^5: Conical interestion Abhineet Agarwal (195)

Mon Apr 27 '15 1:45am Re^6: Conical interestion Alex Granovsky (159)

Mon May 4 '15 10:13am Re^7: Conical interestion Abhineet Agarwal (182)

Sat Apr 4 '15 9:08pm CASSCF and basis set extrapolation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (241)

Sun Apr 19 '15 4:37am Re: CASSCF and basis set extrapolation sanya (189)

Mon Apr 20 '15 0:27am Re^2: CASSCF and basis set extrapolation Dobromir Antonov Kalchevski (181)

Mon Apr 20 '15 6:54am Re^3: CASSCF and basis set extrapolation sanya (173)

Tue Apr 21 '15 3:37pm Re^4: CASSCF and basis set extrapolation Dobromir Antonov Kalchevski (151)

Fri Apr 24 '15 3:48am Re^5: CASSCF and basis set extrapolation sanya (165)

Fri Apr 24 '15 4:57am Re^6: CASSCF and basis set extrapolation Dobromir Antonov Kalchevski (181)

Wed Apr 1 '15 1:32am linux installation error James Mao (230)

Wed Apr 1 '15 1:27pm Re: linux installation error Thomas Pijper (206)

Wed Apr 1 '15 10:49pm Re^2: linux installation error Alex Granovsky (225)

Tue Mar 31 '15 2:20am Error in ECP input Amir Nasser Shamkhali (218)

Wed Apr 1 '15 10:14pm Re: Error in ECP input Alex Granovsky (214)

Wed Apr 1 '15 11:05pm Re^2: Error in ECP input Amir Nasser Shamkhali (213)

Thu Mar 26 '15 10:36am Problem in calculation of DFT energy for a single atom Amir Nasser Shamkhali (215)

Thu Mar 26 '15 3:22pm Re: Problem in calculation of DFT energy for a single atom Alex Granovsky (256)

Wed Mar 18 '15 10:04am Why the MCSCF calculation drops the n orbital from active space? Panwang Zhou (255)

Sun Mar 22 '15 1:44pm Re: Why the MCSCF calculation drops the n orbital from active space? Alex Granovsky (230)

Wed Mar 25 '15 5:56am Re^2: Why the MCSCF calculation drops the n orbital from active space? Panwang Zhou (209)

Wed Mar 11 '15 10:46pm $RSTART related question Stepan (237)

Thu Mar 12 '15 10:25pm Re: $RSTART related question Alex Granovsky (228)

Fri Mar 13 '15 11:19am Re^2: $RSTART related question Stepan (219)

Fri Mar 13 '15 12:38pm Re^3: $RSTART related question Alex Granovsky (243)

Tue Mar 3 '15 5:18am Finite field equation kaushik hatua (242)

Tue Mar 10 '15 2:53am Re: Finite field equation Alex Granovsky (210)

Wed Feb 25 '15 2:32pm 3 State conical intersection Abhineet Agarwal (263)

Thu Feb 26 '15 11:52pm Re: 3 State conical intersection Jim Kress (246)

Fri Feb 27 '15 7:47am Re^2: 3 State conical intersection Abhineet Agarwal (250)

Thu Mar 12 '15 11:16pm Re^3: 3 State conical intersection Jim Kress (225)

Fri Mar 13 '15 8:16am Re^4: 3 State conical intersection Abhineet Agarwal (214)

Fri Feb 27 '15 2:54am Re: 3 State conical intersection Alex Granovsky (222)

Fri Feb 27 '15 7:47am Re^2: 3 State conical intersection Abhineet Agarwal (215)

Tue Mar 10 '15 3:09am Re^3: 3 State conical intersection Alex Granovsky (133)

Tue Mar 10 '15 8:00am Re^4: 3 State conical intersection Abhineet Agarwal (195)

Thu Mar 12 '15 10:35pm Re^5: 3 State conical intersection Alex Granovsky (204)

Fri Mar 13 '15 8:16am Re^6: 3 State conical intersection Abhineet Agarwal (175)

Fri Feb 20 '15 0:14am Problem with getting the SCF to converge sepehr (302)

Sat Feb 21 '15 5:09pm Re: Problem with getting the SCF to converge Thomas Pijper (467)

Mon Feb 16 '15 5:25pm Transition dipole moments Siarhei (265)

Wed Feb 18 '15 1:25am Re: Transition dipole moments Alex Granovsky (296)

Sat Feb 14 '15 7:20am **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS Siddheshwar Chopra (226)

Sat Feb 14 '15 9:08am Re: **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS Siddheshwar Chopra (350)

Mon Feb 9 '15 7:44pm Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (254)

Mon Feb 9 '15 10:52pm Re: Can not optimize geometry in MP2/aug-cc-pVDZ Thomas Pijper (228)

Tue Feb 10 '15 6:41pm Re^2: Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (246)

Tue Feb 10 '15 10:44pm Re^3: Can not optimize geometry in MP2/aug-cc-pVDZ Thomas Pijper (266)

Thu Feb 12 '15 8:52pm Re^4: Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (262)

Fri Feb 13 '15 4:35pm Re^5: Can not optimize geometry in MP2/aug-cc-pVDZ Thomas Pijper (253)

Tue Feb 10 '15 8:54pm Re: Can not optimize geometry in MP2/aug-cc-pVDZ Alex Granovsky (293)
Tue Feb 24 '15 9:22pm Re: Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (253)

Wed Feb 25 '15 11:15am Re^2: Can not optimize geometry in MP2/aug-cc-pVDZ Thomas Pijper (213)

Wed Feb 25 '15 6:52pm Re^3: Can not optimize geometry in MP2/aug-cc-pVDZ Alex Granovsky (199)

Wed Feb 25 '15 7:22pm Re^4: Can not optimize geometry in MP2/aug-cc-pVDZ Thomas Pijper (170)

Wed Feb 25 '15 7:46pm Re^5: Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (184)

Fri Feb 27 '15 1:15pm Re^6: Can not optimize geometry in MP2/aug-cc-pVDZ Thomas Pijper (228)

Fri Feb 27 '15 7:23pm Re^7: Can not optimize geometry in MP2/aug-cc-pVDZ Alexander Vasyanin (200)

Mon Mar 9 '15 8:43pm Re^8: Can not optimize geometry in MP2/aug-cc-pVDZ Alex Granovsky (247)

Mon Feb 2 '15 11:54am Can we use FIREFLY for studying Hydrogen storage on nanosheets/flakes?? Siddheshwar Chopra (297)

Wed Feb 11 '15 11:24am Re: Can we use FIREFLY for studying Hydrogen storage on nanosheets/flakes?? Siddheshwar Chopra (218)

Fri Jan 30 '15 8:27am How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (258)

Wed Feb 11 '15 11:27am Re: How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (201)

Thu Feb 26 '15 6:53am Re^2: How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (233)

Fri Feb 27 '15 2:02pm Re^3: How to determine the most favourable adsorption site on a parent sheet.. Pedro Silva (178)

Fri Feb 27 '15 8:32pm Re^4: How to determine the most favourable adsorption site on a parent sheet.. Siddheshwar Chopra (191)

Fri Jan 30 '15 2:42am Program to Generate $DATA for me, external basis sets Adam (258)

Sat Feb 7 '15 11:06pm Re: Program to Generate $DATA for me, external basis sets Alex Granovsky (239)
Wed Feb 25 '15 3:16am Re: Program to Generate $DATA for me, external basis sets Jim Kress (263)

Tue Jan 27 '15 11:00am POLYMER GEOMETRY OPTIMIZATION sepehr (255)

Tue Jan 27 '15 4:05pm Re: POLYMER GEOMETRY OPTIMIZATION Thomas Pijper (276)

Sat Jan 31 '15 9:35am Re^2: POLYMER GEOMETRY OPTIMIZATION sepehr (271)

Sat Jan 31 '15 7:13pm Re^3: POLYMER GEOMETRY OPTIMIZATION sanya (234)

Wed Jan 21 '15 5:07am SCF did not converge in the example system used by combo utility Lan Hua (273)

Mon Jan 26 '15 3:35am Re: SCF did not converge in the example system used by combo utility Alex Granovsky (264)
Wed Feb 11 '15 8:43pm Re: SCF did not converge in the example system used by combo utility Alex Granovsky (219)

Mon Jan 19 '15 2:12pm Calculation of complexation constant in water using firefly Enrico (265)

Sat Jan 31 '15 7:44pm Re: Calculation of complexation constant in water using firefly sanya (221)

Mon Feb 9 '15 2:36pm Re^2: Calculation of complexation constant in water using firefly Enrico (213)

Mon Feb 9 '15 7:57am Re: Calculation of complexation constant in water using firefly Jim Kress (220)

Mon Feb 9 '15 2:47pm Re^2: Calculation of complexation constant in water using firefly Enrico (214)

Mon Jan 19 '15 11:53am Spin purification kaushik hatua (251)

Mon Jan 26 '15 3:27am Re: Spin purification Alex Granovsky (272)

Tue Jan 13 '15 3:20pm cannot show the polarizability values Patrick SK Pang (267)

Thu Jan 15 '15 0:28am Re: cannot show the polarizability values Alex Granovsky (301)

Sat Jan 10 '15 9:36pm RO-B3LYP crashes at the first SCF cycle for radical-anions of H-NO2 and Me-NO2 olgerdovich (542)
Fri Jan 9 '15 1:57am RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (310)

Fri Jan 9 '15 8:53pm Re: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion Thomas Pijper (245)

Fri Jan 9 '15 9:22pm Re^2: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (259)
Fri Jan 9 '15 9:29pm Re^2: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (217)

Fri Jan 9 '15 9:35pm Re^3: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion Thomas Pijper (255)

Sat Jan 10 '15 4:38am Re^4: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (260)

Sat Jan 10 '15 3:00pm Re^5: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion Thomas Pijper (224)

Sat Jan 10 '15 10:50pm Re^6: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion Alex Granovsky (214)

Sun Jan 25 '15 3:43am Re^7: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (195)

Mon Jan 26 '15 3:17am Re^8: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion Alex Granovsky (207)

Mon Jan 26 '15 3:25am Re^9: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion Alex Granovsky (253)
Wed Feb 4 '15 1:40am Re^9: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion olgerdovich (224)
Wed Feb 11 '15 11:07pm Re^9: RO-B3LYP crashes at the first SCF cycle for 2-nitropropane radical-anion Alex Granovsky (207)

Thu Jan 8 '15 6:18am Physical interpretation of wave function kaushik hatua (257)

Wed Jan 14 '15 6:37pm Re: Physical interpretation of wave function Alex Granovsky (278)

Mon Jan 5 '15 4:46pm gamess installation on laptop AKHTAR ALI (300)

Sun Jan 11 '15 5:39am Re: gamess installation on laptop olgerdovich (256)

Mon Jan 5 '15 12:59pm lennard jones potential calculation luca (283)

Thu Jan 15 '15 0:38am Re: lennard jones potential calculation Alex Granovsky (249)
Mon Feb 9 '15 8:13am Re: lennard jones potential calculation Jim Kress (317)

Sun Jan 4 '15 8:29am Frozen more than 300 Cartesian coordinates during geometry optimization Patrick SK Pang (280)

Sun Jan 4 '15 6:43pm Re: Frozen more than 300 Cartesian coordinates during geometry optimization Alex Granovsky (265)

Fri Jan 2 '15 1:12pm Potential energy surface scan using Cartesian coordinates Patrick SK Pang (254)

Sun Jan 4 '15 6:31pm Re: Potential energy surface scan using Cartesian coordinates Alex Granovsky (271)

Mon Jan 5 '15 2:28am Re^2: Potential energy surface scan using Cartesian coordinates Patrick SK Pang (294)

Wed Dec 24 '14 5:05am Geometry optimization using Cartesian coordinates Patrick SK Pang (280)

Tue Dec 30 '14 9:23pm Re: Geometry optimization using Cartesian coordinates Alex Granovsky (270)

Sat Dec 13 '14 5:46am FATAL: TOO MANY ITERATIONS IN CPKS! Patrick SK Pang (298)

Sat Dec 13 '14 9:53am Re: FATAL: TOO MANY ITERATIONS IN CPKS! Alex Granovsky (304)

Tue Dec 16 '14 10:01pm Re^2: FATAL: TOO MANY ITERATIONS IN CPKS! Alex Granovsky (278)

Fri Dec 12 '14 6:46pm Regarding usage of NONVDW... Siddheshwar Chopra (257)

Sat Dec 13 '14 9:56am Re: Regarding usage of NONVDW... Alex Granovsky (244)

Sat Dec 13 '14 10:01am Re^2: Regarding usage of NONVDW... Siddheshwar Chopra (219)

Sat Dec 13 '14 11:03am Re^3: Regarding usage of NONVDW... Alex Granovsky (254)

Sat Dec 13 '14 11:33am Re^4: Regarding usage of NONVDW... Alex Granovsky (264)

Tue Dec 9 '14 7:28pm 1,2-difluoro-ethane (Trans and Gauche energies). Mark Edgar (287)

Wed Dec 10 '14 11:20am Re: 1,2-difluoro-ethane (Trans and Gauche energies). Thomas Pijper (309)

Tue Dec 9 '14 2:45pm Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (277)

Tue Dec 9 '14 6:37pm Re: Unable to get rid of ONE imaginary frequency... Pavlo Solntsev (273)

Wed Dec 10 '14 7:17am Re^2: Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (256)

Wed Dec 10 '14 4:08pm Re^3: Unable to get rid of ONE imaginary frequency... Pavlo Solntsev (264)

Mon Feb 9 '15 9:37pm Re^4: Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (139)
Mon Feb 9 '15 9:39pm Re^4: Unable to get rid of ONE imaginary frequency... Siddheshwar Chopra (202)

Sat Dec 6 '14 6:56am Is there a FIREFLY android App available? Siddheshwar Chopra (260)

Wed Feb 25 '15 3:22am Re: Is there a FIREFLY android App available? Jim Kress (197)

Thu Feb 26 '15 6:51am Re^2: Is there a FIREFLY android App available? Siddheshwar Chopra (210)

Thu Feb 26 '15 11:45pm Re^3: Is there a FIREFLY android App available? Thomas Pijper (189)
Thu Feb 26 '15 11:51pm Re^3: Is there a FIREFLY android App available? Jim Kress (191)
Fri Feb 27 '15 1:18am Re^3: Is there a FIREFLY android App available? Slawomir Janicki (195)

Fri Dec 5 '14 8:09am What should be the NZVAR value when symmetry is used....? Siddheshwar Chopra (269)

Fri Dec 5 '14 5:43pm Re: What should be the NZVAR value when symmetry is used....? Alex Granovsky (324)

Fri Nov 28 '14 4:40pm Simulation of Ag nanocluster. pratim (365) {1}

Sat Nov 29 '14 10:24pm Re: Simulation of Ag nanocluster. Alex Granovsky (309)

Tue Dec 2 '14 10:38am Re^2: Simulation of Ag nanocluster. pratim (312)

Tue Dec 2 '14 8:24pm Re^3: Simulation of Ag nanocluster. Alex Granovsky (282)

Sat Nov 22 '14 0:09am Distance constraints Kevin (341)

Sat Nov 22 '14 7:46pm Re: Distance constraints Alex Granovsky (329)

Fri Nov 21 '14 7:33am MCSCF transition moment kaushik hatua (283)

Fri Nov 21 '14 6:20pm Re: MCSCF transition moment Alex Granovsky (279)
Sat Nov 22 '14 7:44pm Re: MCSCF transition moment Alex Granovsky (244)

Wed Nov 19 '14 4:03pm MCSCF symmetry problem SergeyKassel (270)

Wed Nov 19 '14 4:30pm Re: MCSCF symmetry problem Alex Granovsky (247)

Wed Nov 19 '14 4:44pm Re^2: MCSCF symmetry problem Alex Granovsky (264)

Wed Nov 19 '14 7:00am unit of orbital energy in the firefly output Patrick SK Pang (245)

Wed Nov 19 '14 1:10pm Re: unit of orbital energy in the firefly output Alex Granovsky (299)

Tue Nov 18 '14 11:20pm X+C Functional Pairings palma (259)

Wed Nov 19 '14 3:34pm Re: X+C Functional Pairings Alex Granovsky (355)

Tue Nov 18 '14 6:57pm Performing a transition state calculation Kevin (289)

Wed Nov 19 '14 1:46pm Re: Performing a transition state calculation palma (968)
Wed Nov 19 '14 3:36pm Re: Performing a transition state calculation Alex Granovsky (272)

Mon Nov 17 '14 5:52am Spin-free Exact Two-component Theory in Firefly ganymede (267)

Mon Nov 17 '14 11:04pm Re: Spin-free Exact Two-component Theory in Firefly Wenli Zou (272)

Tue Nov 18 '14 3:11pm Re^2: Spin-free Exact Two-component Theory in Firefly Alex Granovsky (257)

Tue Nov 11 '14 7:51pm FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT Pavlo Solntsev (316)

Wed Nov 12 '14 10:41am Re: FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT Alex Granovsky (328)

Wed Nov 12 '14 9:54pm Re^2: FATAL ERROR: AUFBAU PRINCIPLE VIOLATION DETECTED for TDDFT Pavlo Solntsev (220)

Sun Nov 2 '14 5:07pm Error in CIS calculation... Siddheshwar Chopra (306)

Mon Nov 3 '14 5:24am Re: Error in CIS calculation... Pavlo Solntsev (326)

Mon Nov 3 '14 7:49am Re^2: Error in CIS calculation... Siddheshwar Chopra (282)

Wed Nov 5 '14 9:44am Re^3: Error in CIS calculation... Siddheshwar Chopra (252)

Thu Nov 6 '14 12:46pm Re^4: Error in CIS calculation... Alex Granovsky (273)

Thu Nov 6 '14 5:22pm Re^5: Error in CIS calculation... Siddheshwar Chopra (231)

Tue Nov 11 '14 10:53am Re^6: Error in CIS calculation... Alex Granovsky (259)

Mon Oct 27 '14 11:15pm MRCI Maksim Shundalau (285)

Wed Oct 29 '14 5:07pm Re: MRCI Alex Granovsky (307)

Mon Nov 3 '14 3:58pm Re^2: MRCI Maksim Shundalau (257)

Thu Nov 6 '14 1:25pm Re^3: MRCI Alex Granovsky (241)

Thu Nov 6 '14 11:34pm Re^4: MRCI Maksim Shundalau (292)

Tue Nov 11 '14 11:56am Re^5: MRCI Alex Granovsky (270)

Tue Nov 11 '14 1:18pm Re^6: MRCI Maksim Shundalau (336)

Tue Nov 11 '14 1:52pm Re^7: MRCI Alex Granovsky (262)

Sun Dec 7 '14 1:43am Re^8: MRCI Maksim Shundalau (240)

Wed Dec 10 '14 9:27pm Re^9: MRCI Alex Granovsky (231)

Wed Oct 22 '14 12:49pm How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (384)

Wed Oct 29 '14 5:37pm Re: How to get the excited state properties printed in TDDFT output? Alex Granovsky (292)

Thu Oct 30 '14 12:11pm Re^2: How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (240)

Thu Oct 30 '14 4:50pm Re^3: How to get the excited state properties printed in TDDFT output? Alex Granovsky (242)

Wed Nov 5 '14 8:46am Re^4: How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (235)

Wed Nov 5 '14 9:55am Re^5: How to get the excited state properties printed in TDDFT output? Siddheshwar Chopra (245)

Thu Nov 6 '14 1:07pm Re^6: How to get the excited state properties printed in TDDFT output? Alex Granovsky (272)

Fri Oct 17 '14 10:07am Problem getting NEDA fragment converged Adebayo A. Adeniyi (333)

Fri Oct 17 '14 8:43pm Re: Problem getting NEDA fragment converged Alex Granovsky (312)

Fri Oct 17 '14 11:23pm Re^2: Problem getting NEDA fragment converged Adebayo A. Adeniyi (278)

Mon Oct 20 '14 0:27am Re^3: Problem getting NEDA fragment converged Alex Granovsky (267)

Mon Oct 20 '14 12:37pm Re^4: Problem getting NEDA fragment converged Adebayo A. Adeniyi (309)

Mon Oct 20 '14 1:33pm Re^5: Problem getting NEDA fragment converged Alex Granovsky (280)

Mon Oct 20 '14 2:43pm Re^6: Problem getting NEDA fragment converged Adebayo A. Adeniyi (199)

Wed Oct 22 '14 7:05pm Re^7: Problem getting NEDA fragment converged Alex Granovsky (226)

Wed Oct 22 '14 8:18pm Re^8: Problem getting NEDA fragment converged Adebayo A. Adeniyi (319)

Wed Sep 23 '15 7:58am Re^9: Problem getting NEDA fragment converged Adebayo A. Adeniyi (98)

Fri Oct 17 '14 7:58am Regarding the TDDFT state flipping feature.... Siddheshwar Chopra (319)

Thu Oct 23 '14 9:40pm Re: Regarding the TDDFT state tracking feature.... Siddheshwar Chopra (241)

Fri Oct 24 '14 2:25am Re^2: Regarding the TDDFT state tracking feature.... Alexei Popov (251)

Fri Oct 24 '14 8:09pm Re^3: Regarding the TDDFT state tracking feature.... Siddheshwar Chopra (229)

Sat Oct 25 '14 2:11am Re^4: Regarding the TDDFT state tracking feature.... Alexei Popov (260)

Sat Oct 25 '14 2:23pm Re^5: Regarding the TDDFT state tracking feature.... Siddheshwar Chopra (257)

Wed Oct 29 '14 6:16pm Re^6: Regarding the TDDFT state tracking feature.... Alexei Popov (280)

Tue Oct 14 '14 10:12am Suggestion regarding addition of a feature to this discussion forum... Siddheshwar Chopra (307)

Thu Oct 16 '14 7:31pm Re: Suggestion regarding addition of a feature to this discussion forum... Alex Granovsky (305)

Thu Oct 9 '14 1:55am RedOx reaction in skewed geometry environment (modeling via wstate variation). alex (318)

Thu Oct 9 '14 2:22pm Re: RedOx reaction in skewed geometry environment (modeling via wstate variation). Pedro Silva (296)

Thu Oct 9 '14 7:14pm Re^2: RedOx reaction in skewed geometry environment (modeling via wstate variation). Pedro Silva (312)

Thu Oct 9 '14 8:23pm Re: RedOx reaction in skewed geometry environment (modeling via wstate variation). alex (322)

Tue Sep 30 '14 9:10pm How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (363)

Sat Oct 4 '14 6:56pm Re: How to setup calculations for a twisted nanoribbon or bilayer graphene? Alex Granovsky (347)

Sun Oct 5 '14 7:44am Re^2: How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (300)

Tue Oct 14 '14 4:27am Re^3: How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (297)

Tue Oct 14 '14 9:20pm Re^4: How to setup calculations for a twisted nanoribbon or bilayer graphene? Alex Granovsky (287)

Wed Oct 15 '14 7:48am Re^5: How to setup calculations for a twisted nanoribbon or bilayer graphene? Siddheshwar Chopra (312)

Thu Oct 16 '14 8:00pm Re^6: How to setup calculations for a twisted nanoribbon or bilayer graphene? Alex Granovsky (266)

Sat Sep 27 '14 3:19am Orbitals sorting with firefly alex (400)

Sat Sep 27 '14 2:47pm Re: Orbitals sorting with firefly Pavlo Solntsev (425)
Sat Sep 27 '14 6:20pm Re: Orbitals sorting with firefly Alex Granovsky (443)

Sun Sep 28 '14 2:08am Re^2: Orbitals sorting with firefly alex (373)

Tue Sep 30 '14 0:14am Re^3: Orbitals sorting with firefly Alex Granovsky (1217)

Tue Sep 30 '14 1:06am Re^4: Orbitals sorting with firefly alex (272)
Tue Sep 30 '14 11:29pm Re^4: Orbitals sorting with firefly alex (269)

Sat Oct 4 '14 6:51pm Re^5: Orbitals sorting with firefly Alex Granovsky (244)

Tue Oct 7 '14 8:20pm Re^6: Orbitals sorting with firefly alex (267)

Thu Oct 16 '14 8:21pm Re^7: Orbitals sorting with firefly Alex Granovsky (287)

Fri Oct 17 '14 9:00pm Re^8: Orbitals sorting with firefly alex (259)

Sat Sep 27 '14 7:46pm Re: Orbitals sorting with firefly Pedro Silva (293)

Sun Sep 28 '14 2:22am Re^2: Orbitals sorting with firefly alex (311)

Sat Sep 27 '14 3:18am Is there any practical use of orbitals generated with NBO module? alex (462)

Sun Sep 28 '14 0:27am Re: Is there any practical use of orbitals generated with NBO module? alex (290)

Thu Oct 9 '14 8:45pm Re^2: Is there any practical use of orbitals generated with NBO module? alex (252)

Thu Sep 25 '14 10:08pm Large Frequency for First Vibrational Mode Owen Williams (280)

Fri Sep 26 '14 0:40am Re: Large Frequency for First Vibrational Mode Alex Granovsky (283)

Wed Sep 24 '14 2:56pm MCSCF orbital ordering TianY (270)

Wed Sep 24 '14 5:34pm Re: MCSCF orbital ordering Alex Granovsky (283)

Tue Sep 23 '14 12:21pm How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (290)

Wed Sep 24 '14 9:11pm Re: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (188)

Thu Sep 25 '14 1:42am Re^2: How to check for acceptance of Kasha's rule from TDDFT data...? Pavlo Solntsev (237)

Thu Sep 25 '14 6:47am Re^3: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (269)

Thu Sep 25 '14 2:18pm Re^4: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (233)

Fri Sep 26 '14 0:27am Re^5: How to check for acceptance of Kasha's rule from TDDFT data...? Pavlo Solntsev (295)

Fri Sep 26 '14 2:38pm Re^6: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (253)

Fri Sep 26 '14 2:40pm Re^5: How to check for acceptance of Kasha's rule from TDDFT data...? Ilya Ioffe (228)

Fri Sep 26 '14 4:49pm Re^6: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (251)

Fri Sep 26 '14 5:12pm Re^7: How to check for acceptance of Kasha's rule from TDDFT data...? Pavlo Solntsev (223)

Fri Sep 26 '14 8:06pm Re^8: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (342)

Fri Sep 26 '14 8:36pm Re^7: How to check for acceptance of Kasha's rule from TDDFT data...? Ilya Ioffe (322)

Sat Sep 27 '14 8:36am Re^8: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (290)

Sat Sep 27 '14 10:25pm Re^9: How to check for acceptance of Kasha's rule from TDDFT data...? Ilya Ioffe (322)
Mon Sep 29 '14 11:41am Re^9: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (241)
Mon Sep 29 '14 7:06pm Re^9: How to check for acceptance of Kasha's rule from TDDFT data...? Pavlo Solntsev (244)
Thu Oct 2 '14 11:03am Re^9: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (245)
Sat Oct 4 '14 7:12pm Re^9: How to check for acceptance of Kasha's rule from TDDFT data...? Alex Granovsky (236)
Sun Oct 5 '14 11:56am Re^9: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (250)
Tue Oct 7 '14 10:01pm Re^9: How to check for acceptance of Kasha's rule from TDDFT data...? Siddheshwar Chopra (237)

Sun Sep 21 '14 2:31pm geometry optimization slow rms convergance glori (364)

Sun Sep 21 '14 7:19pm Re: geometry optimization slow rms convergance Pedro Silva (385)

Thu Sep 18 '14 9:09pm FireFly bug in gvb/nbo for tripletes alex (426)

Fri Sep 19 '14 8:30pm Re: FireFly bug in gvb/nbo for tripletes alex (294)

Sat Sep 20 '14 1:11am Re^2: FireFly bug in gvb/nbo for tripletes Alex Granovsky (262)

Sat Oct 4 '14 7:04pm Re^3: FireFly bug in gvb/nbo for tripletes (solved) Alex Granovsky (279)

Thu Sep 18 '14 1:03am mcscf in a protein environment alex (313)

Fri Sep 19 '14 1:08am Re: mcscf in a protein environment Alex Granovsky (299)

Fri Sep 19 '14 2:56am Re^2: mcscf in a protein environment alex (249)
Fri Sep 19 '14 9:23pm Re^2: mcscf in a protein environment alex (265)

Sat Sep 20 '14 1:22am Re^3: mcscf in a protein environment Alex Granovsky (273)

Wed Sep 17 '14 9:45am Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (268)

Thu Sep 18 '14 5:01am Re: Help needed with the Transition density matrix determination and analysis.... Pavlo Solntsev (260)

Thu Sep 18 '14 1:36pm Re^2: Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (271)

Thu Sep 18 '14 8:37pm Re^3: Help needed with the Transition density matrix determination and analysis.... Pavlo Solntsev (273)

Sat Sep 20 '14 1:19am Re^4: Help needed with the Transition density matrix determination and analysis.... Alex Granovsky (299)

Sat Sep 20 '14 8:10am Re^5: Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (301)

Fri Sep 26 '14 2:48pm Re^6: Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (277)

Fri Sep 26 '14 6:29pm Re^7: Help needed with the Transition density matrix determination and analysis.... Alex Granovsky (313)

Sun Sep 28 '14 0:20am Re^8: Help needed with the Transition density matrix determination and analysis.... Alex Granovsky (249)

Mon Sep 29 '14 11:13am Re^9: Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (296)
Mon Sep 29 '14 11:49am Re^9: Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (258)
Sat Oct 4 '14 7:16pm Re^9: Help needed with the Transition density matrix determination and analysis.... Alex Granovsky (358)
Wed Aug 12 '15 2:38pm Re^9: Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (94)
Tue Aug 18 '15 6:01pm Re^9: Help needed with the Transition density matrix determination and analysis.... Alex Granovsky (96)
Tue Aug 18 '15 8:35pm Re^9: Help needed with the Transition density matrix determination and analysis.... Alex Granovsky (85)
Tue Aug 18 '15 9:19pm Re^9: Help needed with the Transition density matrix determination and analysis.... Siddheshwar Chopra (70)
Thu Aug 20 '15 8:36pm Re^9: Help needed with the Transition density matrix determination and analysis.... Alex Granovsky (154)

Fri Sep 12 '14 6:16pm D4d symmetry in GAMESS SergeyKassel (335)

Tue Sep 16 '14 2:35am Re: D4d symmetry in GAMESS Alex Granovsky (340)

Fri Sep 12 '14 1:07am share pls your NBO experience alex (309)

Fri Sep 12 '14 5:34am Re: share pls your NBO experience Pavlo Solntsev (319)

Fri Sep 12 '14 8:12pm Re^2: share pls your NBO experience alex (298)

Thu Sep 11 '14 7:21am Doubts regarding TDDFT calculations and excited state determination.... Siddheshwar Chopra (309)

Thu Sep 11 '14 5:40pm Re: Doubts regarding TDDFT calculations and excited state determination.... Pavlo Solntsev (308)

Fri Sep 12 '14 7:04am Re^2: Doubts regarding TDDFT calculations and excited state determination.... Siddheshwar Chopra (716)

Wed Sep 10 '14 9:58pm GUI for Firefly Michael Kausch (405)

Thu Sep 11 '14 9:45pm Re: GUI for Firefly Alex Granovsky (344)

Wed Sep 10 '14 3:19am MCSCF for a large system. alex (317)

Thu Sep 11 '14 5:05am Re: MCSCF for a large system. alex (289)

Fri Sep 26 '14 2:05pm Re^2: MCSCF for a large system. Ilya Ioffe (303)

Sat Sep 27 '14 8:35pm Re^3: MCSCF for a large system. sanya (276)

Sun Sep 28 '14 1:25am Re^4: MCSCF for a large system. alex (259)

Sun Sep 28 '14 3:50am Re^5: MCSCF for a large system. sanya (251)

Mon Sep 29 '14 8:59pm Re^6: MCSCF for a large system. alex (263)

Tue Sep 30 '14 4:04pm Re^7: MCSCF for a large system. sanya (348)

Wed Oct 1 '14 8:47pm Re^8: MCSCF for a large system. alex (306)

Thu Oct 2 '14 0:54am Re^9: MCSCF for a large system. sanya (250)
Fri Oct 3 '14 9:41pm Re^9: MCSCF for a large system. alex (287)
Fri Oct 3 '14 11:44pm Re^9: MCSCF for a large system. sanya (215)
Sat Oct 4 '14 0:11am Re^9: MCSCF for a large system. alex (257)

Sun Sep 28 '14 0:46am Re^3: MCSCF for a large system. alex (256)

Thu Sep 11 '14 5:30am Re: MCSCF for a large system. Pavlo Solntsev (281)

Thu Sep 11 '14 9:26pm Re^2: MCSCF for a large system. alex (276)

Fri Sep 12 '14 5:21am Re^3: MCSCF for a large system. Pavlo Solntsev (277)

Fri Sep 12 '14 8:27pm Re^4: MCSCF for a large system. alex (242)

Mon Sep 15 '14 3:18pm Re^5: MCSCF for a large system. Pavlo Solntsev (246)

Tue Sep 16 '14 1:19am Re^6: MCSCF for a large system. alex (255)

Tue Sep 9 '14 3:30pm Energy rises and oscillate at the end of optimization Oleg Levitskiy (287)

Thu Sep 11 '14 5:18am Re: Energy rises and oscillate at the end of optimization Pavlo Solntsev (252)

Thu Sep 11 '14 11:47am Re^2: Energy rises and oscillate at the end of optimization Oleg Levitskiy (290)
Thu Sep 11 '14 8:48pm Re^2: Energy rises and oscillate at the end of optimization Oleg Levitskiy (272)

Fri Sep 12 '14 5:30am Re^3: Energy rises and oscillate at the end of optimization Pavlo Solntsev (272)

Fri Sep 12 '14 10:34pm Re^4: Energy rises and oscillate at the end of optimization Oleg Levitskiy (272)

Fri Sep 26 '14 1:07pm Re^5: Energy rises and oscillate at the end of optimization Ilya Ioffe (319)
Sat Sep 27 '14 7:38pm Re^5: Energy rises and oscillate at the end of optimization sanya (273)

Sat Sep 6 '14 3:01pm SCF has not converged guilherme (321)

Sat Sep 6 '14 5:24pm Re: SCF has not converged Alex Granovsky (335)

Sun Sep 7 '14 6:01am Re^2: SCF has not converged guilherme (291)

Sun Sep 7 '14 6:24am Re^3: SCF has not converged Pavlo Solntsev (321)

Mon Sep 8 '14 1:12pm Re^4: SCF has not converged guilherme (386)

Mon Sep 8 '14 4:58pm Re: SCF has not converged Pavlo Solntsev (366)

Wed Sep 3 '14 7:43pm Basis set Natalie (323)

Wed Sep 3 '14 8:02pm Re: Basis set Alex Granovsky (424)

Tue Sep 2 '14 3:48pm hessian_asymmetry Richard (300)

Tue Sep 2 '14 6:40pm Re: hessian_asymmetry Alex Granovsky (296)

Mon Sep 1 '14 11:41am Oscillator strengths at SA-CASSCF level Anna Le (318)

Mon Sep 1 '14 4:14pm Re: Oscillator strengths at SA-CASSCF level Alex Granovsky (308)

Mon Sep 1 '14 9:41pm Re^2: Oscillator strengths at SA-CASSCF level Anna Le (259)

Wed Sep 3 '14 1:35am Re^3: Oscillator strengths at SA-CASSCF level Alex Granovsky (272)

Sat Aug 30 '14 4:22pm state orders of XMCQDPT TianY (270)

Sat Aug 30 '14 4:54pm Re: state orders of XMCQDPT Alex Granovsky (304)

Wed Aug 27 '14 2:13pm XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Johannes (303)

Wed Aug 27 '14 6:47pm Re: XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Alex Granovsky (323)

Wed Aug 27 '14 6:59pm Re^2: XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Johannes (259)

Wed Aug 27 '14 7:15pm Re^3: XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Alex Granovsky (234)

Wed Aug 27 '14 7:28pm Re^4: XMCQDPT calculation, excited states in ISTSYM=2, CSFS-Problem Johannes (217)

Tue Aug 26 '14 1:18pm Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (323)

Tue Aug 26 '14 4:13pm Re: Regarding the CITYP=TDDFT calculation for the excited state Alex Granovsky (295)

Tue Aug 26 '14 7:17pm Re^2: Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (291)

Tue Aug 26 '14 7:38pm Re^3: Regarding the CITYP=TDDFT calculation for the excited state Alex Granovsky (276)

Thu Aug 28 '14 1:29pm Re^4: Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (267)

Sat Aug 30 '14 3:31pm Re^5: Regarding the CITYP=TDDFT calculation for the excited state Alex Granovsky (306)

Sat Aug 30 '14 4:15pm Re^6: Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (418)

Sat Aug 30 '14 4:58pm Re^7: Regarding the CITYP=TDDFT calculation for the excited state Alex Granovsky (213)

Wed Sep 3 '14 3:21pm Re^8: Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (216)

Wed Sep 3 '14 7:46pm Re^9: Regarding the CITYP=TDDFT calculation for the excited state Alex Granovsky (277)
Wed Sep 3 '14 8:58pm Re^9: Regarding the CITYP=TDDFT calculation for the excited state Siddheshwar Chopra (250)

Sun Aug 24 '14 11:36pm Final release of Firefly version 8.1.0 is ready for your download Alex Granovsky (396)
Thu Aug 21 '14 10:15pm enzyme modelling - entropy of a reaction and spin multiplicity alex (348)

Fri Aug 22 '14 0:35am Re: enzyme modelling - entropy of a reaction and spin multiplicity Pedro Silva (317)

Sun Aug 24 '14 0:11am Re^2: enzyme modelling - entropy of a reaction and spin multiplicity alex (291)

Tue Aug 26 '14 11:38pm Re: enzyme modelling - entropy of a reaction and spin multiplicity Alex Granovsky (286)

Thu Aug 21 '14 3:00pm Natural orbitals for SA-MCSCF TianY (286)

Sun Aug 24 '14 10:40pm Re: Natural orbitals for SA-MCSCF Alex Granovsky (283)

Wed Aug 20 '14 3:06am DFT frequency calculation finishes as a single point Ivonne (299)

Wed Aug 20 '14 6:57am Re: DFT frequency calculation finishes as a single point Pavlo Solntsev (295)

Fri Aug 15 '14 9:17am Cheating with basis sets alex (342)

Thu Aug 21 '14 12:24pm Re: Cheating with basis sets Alex Granovsky (267)

Thu Aug 21 '14 9:04pm Re^2: Cheating with basis sets alex (280)

Thu Aug 14 '14 7:17am Is CAMB3LYP and WB97XD implemented kaushik hatua (392)

Thu Aug 14 '14 7:29pm Re: Is CAMB3LYP and WB97XD implemented Alex Granovsky (451)

Sun Aug 10 '14 5:33am Stack backtrace problem guilherme (327)

Sun Aug 10 '14 8:29pm Re: Stack backtrace problem Alex Granovsky (298)

Mon Aug 11 '14 10:41pm Re^2: Stack backtrace problem guilherme (263)

Mon Aug 11 '14 11:07pm Re^3: Stack backtrace problem Alex Granovsky (257)

Mon Aug 11 '14 11:16pm Re^4: Stack backtrace problem guilherme (289)

Mon Aug 11 '14 11:49pm Re^5: Stack backtrace problem Alex Granovsky (300)

Mon Aug 11 '14 11:57pm Re^6: Stack backtrace problem guilherme (271)

Tue Aug 12 '14 0:51am Re^7: Stack backtrace problem Alex Granovsky (288)

Sat Aug 9 '14 0:13am Updated documentation for Firefly 8.1.0 Thomas Pijper (351)
Wed Aug 6 '14 9:02pm automatic removal of the bad shells alex (296)

Thu Aug 7 '14 10:33am Re: automatic removal of the bad shells Thomas Pijper (267)

Fri Aug 8 '14 0:56am Re^2: automatic removal of the bad shells alex (283)

Fri Aug 8 '14 12:42pm Re^3: automatic removal of the bad shells Alex Granovsky (278)

Wed Aug 6 '14 2:40pm Request to add non equilibrium Green's function (NEGF) based I-V characteristics calculations... Siddheshwar Chopra (305)

Fri Aug 8 '14 12:45pm Re: Request to add non equilibrium Green's function (NEGF) based I-V characteristics calculations... Alex Granovsky (275)

Wed Aug 6 '14 8:22am visualize Firefly output files TianY (405)

Wed Aug 6 '14 8:31am Re: visualize Firefly output files Alex Granovsky (309)

Wed Aug 6 '14 8:49am Re^2: visualize Firefly output files TianY (286)

Wed Aug 6 '14 9:06am Re^3: visualize Firefly output files Alex Granovsky (346)

Fri Jul 24 '15 10:51am Re^4: visualize Firefly output files Siddheshwar Chopra (96)

Wed Jul 29 '15 1:16am Re^5: visualize Firefly output files Alex Granovsky (134)

Mon Aug 4 '14 10:58am Constraints and IRC in Firefly Loic Joubert-Doriol (339)

Tue Aug 5 '14 11:27pm Re: Constraints and IRC in Firefly Alex Granovsky (755)
Tue Aug 5 '14 11:41pm Re: Constraints and IRC in Firefly James Mao (310)

Sun Aug 3 '14 2:06am constraints with firefly alex (332)

Tue Aug 5 '14 11:25pm Re: constraints with firefly Alex Granovsky (362)

Wed Aug 6 '14 0:21am Re^2: constraints with firefly alex (261)

Fri Aug 1 '14 3:28am ISC error:Fatal error in DETDM2, error code = -3 Antonio Carlos Borin (319)

Fri Aug 1 '14 2:56pm Re: ISC error:Fatal error in DETDM2, error code = -3 Alex Granovsky (316)

Fri Aug 1 '14 6:14pm Re^2: ISC error:Fatal error in DETDM2, error code = -3 Antonio Carlos Borin (322)

Fri Aug 1 '14 6:45pm Re^3: ISC error:Fatal error in DETDM2, error code = -3 Alex Granovsky (277)

Sat Jul 26 '14 8:48pm Spin-orbit coupling at DFT level TianY (324)

Sun Jul 27 '14 2:02pm Re: Spin-orbit coupling at DFT level Alex Granovsky (357)

Fri Aug 1 '14 11:43am Re^2: Spin-orbit coupling at DFT level TianY (305)

Fri Aug 1 '14 3:01pm Re^3: Spin-orbit coupling at DFT level Alex Granovsky (312)

Fri Jul 25 '14 9:12am Unable to understand the TDDFT obtained spectra.. Siddheshwar Chopra (357)

Fri Jul 25 '14 5:12pm Re: Unable to understand the TDDFT obtained spectra.. Pavlo Solntsev (354)

Fri Jul 25 '14 10:14pm Re^2: Unable to understand the TDDFT obtained spectra.. Siddheshwar Chopra (362)

Sat Jul 26 '14 1:04am Re^3: Unable to understand the TDDFT obtained spectra.. Pavlo Solntsev (368)

Mon Jul 28 '14 2:46pm Re^4: Unable to understand the TDDFT obtained spectra..(SOLVED) Siddheshwar Chopra (331)

Tue Jul 29 '14 1:32am Re^5: Unable to understand the TDDFT obtained spectra..(SOLVED) Pavlo Solntsev (421)

Wed Jul 23 '14 3:56pm Final Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (699)
Tue Jul 22 '14 6:01pm Spin density from CASSCF in a cube file Pavlo Solntsev (363)

Wed Jul 23 '14 1:15pm Re: Spin density from CASSCF in a cube file Alex Granovsky (378)

Wed Jul 23 '14 3:12pm Re^2: Spin density from CASSCF in a cube file Pavlo Solntsev (330)

Wed Jul 23 '14 3:43pm Re^3: Spin density from CASSCF in a cube file Alex Granovsky (338)

Mon Jul 21 '14 9:29pm Arhenius Constant Rahul Singh (350)

Wed Jul 23 '14 1:01pm Re: Arhenius Constant Alex Granovsky (337)

Mon Jul 21 '14 0:26am lattice energy guilherme (357)

Wed Jul 23 '14 12:57pm Re: lattice energy Alex Granovsky (372)

Fri Jul 18 '14 9:01am How to restart the TDDFT single point energy calculations? Siddheshwar Chopra (359)

Fri Jul 18 '14 1:30pm Re: How to restart the TDDFT single point energy calculations? Alex Granovsky (417)

Fri Jul 18 '14 8:38am Regarding building of a cluster... Siddheshwar Chopra (338)

Fri Jul 18 '14 5:11pm Re: Regarding building of a cluster... Maciej Czarnacki (300)

Sat Jul 19 '14 4:29pm Re^2: Regarding building of a cluster... Siddheshwar Chopra (309)

Mon Jul 21 '14 11:40am Re^3: Regarding building of a cluster... Maciej Czarnacki (321)

Wed Jul 16 '14 1:20pm Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Siddheshwar Chopra (304)

Wed Jul 16 '14 3:37pm Re: Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Pavlo Solntsev (257)

Wed Jul 16 '14 9:14pm Re^2: Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Siddheshwar Chopra (323)

Thu Jul 17 '14 0:28am Re^3: Firefly 8.1.0 rc2 is terminating on Linux mint 13.... Pavlo Solntsev (251)

Thu Jul 17 '14 10:22am Re^4: Firefly 8.1.0 rc2 is terminating on Linux mint 13....(SOLVED) Siddheshwar Chopra (268)

Thu Jul 17 '14 4:10pm Re^5: Firefly 8.1.0 rc2 is terminating on Linux mint 13....(SOLVED) Alex Granovsky (296)

Mon Jul 7 '14 7:47pm Application not staying open Lynn Schmitt (408)

Mon Jul 7 '14 8:52pm Re: Application not staying open Alex Granovsky (416)
Mon Jul 7 '14 9:02pm Re: Application not staying open Pedro Silva (372)

Mon Jul 7 '14 10:09pm Re^2: Application not staying open Lynn Schmitt (303)

Mon Jul 7 '14 11:40pm Re^3: Application not staying open Pedro Silva (302)

Tue Jul 8 '14 0:25am Re^4: Application not staying open Lynn Schmitt (324)

Tue Jul 8 '14 3:26pm Re^5: Application not staying open Pedro Silva (289)

Mon Jul 7 '14 2:50pm Conical intersection search with multi-states average Anne Le (329)

Mon Jul 7 '14 4:49pm Re: Conical intersection search with multi-states average Alex Granovsky (275)

Thu Jul 24 '14 8:08pm Re^2: Conical intersection search with multi-states average Anna Le (267)

Thu Jul 24 '14 9:42pm Re^3: Conical intersection search with multi-states average Alex Granovsky (425)

Fri Jul 4 '14 11:05am Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (358)

Sun Jul 6 '14 5:53am Re: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Pavlo Solntsev (331)

Mon Jul 7 '14 12:11pm Re^2: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (319)

Mon Jul 7 '14 2:39pm Re^3: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Pavlo Solntsev (296)
Wed Jul 9 '14 6:51am Re^3: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Alex Granovsky (285)

Wed Jul 9 '14 11:15am Re^4: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (306)

Wed Jul 9 '14 1:51pm Re^5: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Alex Granovsky (302)

Wed Jul 9 '14 2:39pm Re^6: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Siddheshwar Chopra (287)

Tue Jul 15 '14 4:26pm Re^7: Clarification required in plotting DOS and IR spectra when SBKJC is used.. Alex Granovsky (298)

Tue Jul 1 '14 1:23pm Regarding using different functionals for TDDFT calculations Siddheshwar Chopra (368)

Tue Jul 1 '14 3:04pm Re: Regarding using different functionals for TDDFT calculations Alex Granovsky (392)

Wed Sep 17 '14 9:27am Re^2: Regarding using different functionals for TDDFT calculations Siddheshwar Chopra (291)

Sat Oct 4 '14 8:03pm Re^3: Regarding using different functionals for TDDFT calculations Alex Granovsky (376)

Fri Jun 27 '14 2:04am Second Release Candidate of Firefly version 8.1.0 is ready for testing Alex Granovsky (591)
Sun Jun 22 '14 5:57pm Tips needed to work with DNA related samples. Siddheshwar Chopra (449)

Sun Jun 22 '14 6:02pm Re: Tips needed to work with DNA related samples. Pavlo Solntsev (402)

Sun Jun 22 '14 1:59am Molecular Orbitals Stanislav (573)

Mon Jun 23 '14 11:04pm Re: Molecular Orbitals Alex Granovsky (535)

Mon Jun 16 '14 6:59pm Printing density matrix for a CI run James Mao (531)

Mon Jun 16 '14 9:31pm Re: Printing density matrix for a CI run Alex Granovsky (485)

Mon Jun 16 '14 10:10pm Re^2: Printing density matrix for a CI run James Mao (556)

Mon Jun 16 '14 11:09pm Re^3: Printing density matrix for a CI run Alex Granovsky (338)

Wed Jun 18 '14 5:28pm Re^4: Printing density matrix for a CI run James Mao (286)

Thu Jun 12 '14 7:58pm Delocalized coordinates optimization with constrained Loic Joubert-Doriol (305)

Mon Jun 16 '14 9:34pm Re: Delocalized coordinates optimization with constrained Alex Granovsky (296)

Mon Jun 16 '14 10:55pm Re^2: Delocalized coordinates optimization with constrained Loic Joubert-Doriol (253)

Tue Jun 17 '14 0:17am Re^3: Delocalized coordinates optimization with constrained Alex Granovsky (278)

Tue Jun 17 '14 5:59pm Re^4: Delocalized coordinates optimization with constrained Loic Joubert-Doriol (339)

Tue Jun 17 '14 11:19pm Re^5: Delocalized coordinates optimization with constrained Alex Granovsky (255)

Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (274)

Wed Jun 11 '14 7:35pm Re: Firefly 8.1.0,8.0.1 both are not working.... Pavlo Solntsev (312)

Thu Jun 12 '14 10:12am Re^2: Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (300)

Thu Jun 12 '14 1:29pm Re^3: Firefly 8.1.0,8.0.1 both are not working.... Thomas Pijper (276)

Fri Jun 13 '14 0:37am Re^4: Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (294)

Mon Jun 16 '14 9:42pm Re^5: Firefly 8.1.0,8.0.1 both are not working.... Alex Granovsky (343)

Tue Jun 17 '14 1:06pm Re^6: Firefly 8.1.0,8.0.1 both are not working....(SOLVED). Siddheshwar Chopra (313)

Wed Jun 11 '14 6:11pm Firefly 8.1.0,8.0.1 both are not working.... Siddheshwar Chopra (281)
Wed Jun 11 '14 4:52pm MCSCF and XMCQDPT2: selection of CSFs, transition moments Michal P Krompiec (287)

Thu Jun 12 '14 10:47pm Re: MCSCF and XMCQDPT2: selection of CSFs, transition moments Thomas Pijper (264)

Mon Jun 16 '14 10:08pm Re^2: MCSCF and XMCQDPT2: selection of CSFs, transition moments Alex Granovsky (355)

Tue Jun 17 '14 10:19am Re^3: MCSCF and XMCQDPT2: selection of CSFs, transition moments Thomas Pijper (264)

Tue Jun 10 '14 7:17pm Expensive Hessian Calculation Owen Williams (294)

Tue Jun 10 '14 7:51pm Re: Expensive Hessian Calculation Pavlo Solntsev (319)
Tue Jun 10 '14 8:45pm Re: Expensive Hessian Calculation Alex Granovsky (293)

Tue Jun 10 '14 10:21pm Re^2: Expensive Hessian Calculation Siddheshwar Chopra (279)
Wed Jun 11 '14 3:34pm Re^2: Expensive Hessian Calculation Owen Williams (263)

Mon Jun 16 '14 9:54pm Re^3: Expensive Hessian Calculation Alex Granovsky (287)

Sat Jun 7 '14 9:10pm Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (303)

Tue Jun 10 '14 7:43pm Re: Can't figure out how to find emission spectra of Benzene... Alex Granovsky (296)

Tue Jun 10 '14 10:16pm Re^2: Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (336)

Wed Jun 11 '14 4:17pm Re^3: Can't figure out how to find emission spectra of Benzene... Pavlo Solntsev (385)

Thu Jun 12 '14 10:18am Re^4: Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (327)

Mon Jun 16 '14 11:00am Re^5: Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (317)

Mon Jun 16 '14 9:18pm Re^6: Can't figure out how to find emission spectra of Benzene... Pavlo Solntsev (312)

Tue Jun 17 '14 1:25pm Re^7: Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (325)

Tue Jun 17 '14 2:58pm Re^8: Can't figure out how to find emission spectra of Benzene... Pavlo Solntsev (357)

Fri Jun 20 '14 1:01pm Re^9: Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (329)
Fri Jun 20 '14 2:42pm Re^9: Can't figure out how to find emission spectra of Benzene... Pavlo Solntsev (313)
Tue Jun 24 '14 8:21am Re^9: Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (367)
Tue Jun 24 '14 4:49pm Re^9: Can't figure out how to find emission spectra of Benzene... Pavlo Solntsev (410)
Wed Aug 20 '14 9:14am Re^9: Can't figure out how to find emission spectra of Benzene... Siddheshwar Chopra (257)

Sat Jun 7 '14 3:36pm "SCF IS UNCONVERGED, TERMINATED NORMALLY" pejer (378)

Sat Jun 7 '14 6:48pm Re: "SCF IS UNCONVERGED, TERMINATED NORMALLY" Thomas Pijper (445)

Fri Jun 6 '14 3:47pm Multiplicity problem with using ECP for Gd Mikhail Meshkov (348)

Sat Jun 7 '14 11:28pm Re: Multiplicity problem with using ECP for Gd Alex Granovsky (357)

Thu Jun 5 '14 9:13pm Can I study the effect of solvent dilution of my sample? Siddheshwar Chopra (319)

Fri Jun 6 '14 2:07am Re: Can I study the effect of solvent dilution of my sample? Michal P Krompiec (313)

Sat Jun 7 '14 9:00pm Re^2: Can I study the effect of solvent dilution of my sample? Siddheshwar Chopra (286)

Mon Jun 2 '14 3:08pm B2PLYP and TD-DFT Michal P Krompiec (344)

Mon Jun 2 '14 3:14pm Re: B2PLYP and TD-DFT Alex Granovsky (371)

Mon Jun 2 '14 2:21pm MC-SCF problem Michal P Krompiec (307)

Mon Jun 2 '14 3:10pm Re: MC-SCF problem Alex Granovsky (339)

Sun Jun 1 '14 6:33pm Documentation for Firefly 8.1.0 Thomas Pijper (352)
Sun Jun 1 '14 10:17am Separating dispersion and binding energy pejer (356)

Mon Jun 2 '14 6:14pm Re: Separating dispersion and binding energy Alex Granovsky (311)

Tue Jun 3 '14 2:15am Re^2: Separating dispersion and binding energy pejer (328)

Tue Jun 3 '14 2:56pm Re^3: Separating dispersion and binding energy Alex Granovsky (358)

Sat May 31 '14 10:46am EXAMPLE09:MCQDPT calculations TianY (321)

Sat May 31 '14 11:15am Re: EXAMPLE09:MCQDPT calculations Alex Granovsky (317)

Sat May 31 '14 1:35pm Re^2: EXAMPLE09:MCQDPT calculations TianY (323)

Sat May 31 '14 4:29pm Re^3: EXAMPLE09:MCQDPT calculations Alex Granovsky (319)

Sat May 31 '14 5:44pm Re^4: EXAMPLE09:MCQDPT calculations TianY (340)

Thu May 29 '14 8:38pm An effect of $MCSCF iforb=.t. $END on SA-MCSCF Pavlo Solntsev (325)

Fri May 30 '14 5:25pm Re: An effect of $MCSCF iforb=.t. $END on SA-MCSCF Alex Granovsky (316)

Fri May 30 '14 10:50pm Re^2: An effect of $MCSCF iforb=.t. $END on SA-MCSCF Pavlo Solntsev (275)

Sat May 31 '14 12:01pm Re^3: An effect of $MCSCF iforb=.t. $END on SA-MCSCF Alex Granovsky (315)

Tue May 27 '14 10:16am Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (321)

Tue May 27 '14 12:34pm Re: Getting wrong result for TiO2 HOMO-LUMO gap... Alex Granovsky (363)

Tue May 27 '14 1:21pm Re^2: Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (285)
Tue May 27 '14 3:28pm Re^2: Getting wrong result for TiO2 HOMO-LUMO gap... Alex Granovsky (303)

Wed May 28 '14 8:24am Re^3: Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (310)

Wed May 28 '14 3:49pm Re^4: Getting wrong result for TiO2 HOMO-LUMO gap... Alex Granovsky (285)

Thu May 29 '14 7:11am Re^5: Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (339)

Thu May 29 '14 3:12pm Re^6: Getting wrong result for TiO2 HOMO-LUMO gap... Alex Granovsky (387)

Fri May 30 '14 7:33am Re^7: Getting wrong result for TiO2 HOMO-LUMO gap... Siddheshwar Chopra (355)

Fri May 30 '14 1:08pm Re^8: Getting wrong result for TiO2 HOMO-LUMO gap... Alex Granovsky (340)

Sat May 31 '14 9:50am Re^9: Getting wrong result for TiO2 HOMO-LUMO gap...(SOLVED) Siddheshwar Chopra (552)

Thu May 22 '14 0:42am Symmetry broken MO-s Pavlo Solntsev (420)

Thu May 22 '14 11:16pm Re: Symmetry broken MO-s Alex Granovsky (398)

Wed May 21 '14 6:11pm Error in Multiplicity and number of electrons Amir Nasser Shamkhali (417)

Wed May 21 '14 7:05pm Re: Error in Multiplicity and number of electrons Alex Granovsky (467)

Tue May 20 '14 3:22pm First release candicate of Firefly version 8.1.0 is ready for testing Alex Granovsky (615)
Mon May 19 '14 8:54am Windows: Running FIREFLY in Safe mode is a good idea! Siddheshwar Chopra (460)
Tue May 13 '14 12:04pm Regarding extraction of Thermochemistry calculations: Siddheshwar Chopra (419)
Tue May 13 '14 11:50am glibc 2.19 on linux Daniil Bratashov (399)

Tue May 13 '14 5:25pm Re: glibc 2.19 on linux Alex Granovsky (380)

Tue May 13 '14 6:37pm Re^2: glibc 2.19 on linux Daniil Bratashov (377)

Wed May 14 '14 0:04am Re^3: glibc 2.19 on linux Alex Granovsky (317)

Wed May 14 '14 11:38am Re^4: glibc 2.19 on linux Alex Granovsky (319)
Wed May 21 '14 4:31pm Re^4: glibc 2.19 on linux Daniil Bratashov (286)

Tue Jun 3 '14 9:23pm Re^5: glibc 2.19 on linux Alex Granovsky (288)

Sun May 11 '14 11:38am Problem with CI calculations Maksim Shundalau (325)

Mon May 12 '14 2:06am Re: Problem with CI calculations Alex Granovsky (298)

Tue May 20 '14 9:06am Re^2: Problem with CI calculations Maksim Shundalau (360)

Tue May 20 '14 12:18pm Re^3: Problem with CI calculations Pedro Silva (349)

Fri May 23 '14 10:53pm Re^4: Problem with CI calculations Maksim Shundalau (361)

Thu May 8 '14 3:48pm Need for fermi level correction to compare LUMO pejer (357)

Fri May 9 '14 1:05pm Re: Need for fermi level correction to compare LUMO Alex Granovsky (398)

Mon May 12 '14 11:48am Re^2: Need for fermi level correction to compare LUMO pejer (331)

Mon May 12 '14 5:25pm Re^3: Need for fermi level correction to compare LUMO Alex Granovsky (306)

Tue May 13 '14 7:42pm Re^4: Need for fermi level correction to compare LUMO pejer (312)

Wed May 7 '14 8:57am EVA desciptor Alisher (308)

Wed May 7 '14 1:19pm Re: EVA desciptor Alex Granovsky (346)

Tue May 6 '14 10:04am RHF vs ROHF in CPU TIME? Siddheshwar Chopra (367)

Tue May 6 '14 10:12pm Re: RHF vs ROHF in CPU TIME? Pavlo Solntsev (338)

Wed May 7 '14 10:53am Re^2: RHF vs ROHF in CPU TIME? Siddheshwar Chopra (375)

Mon May 12 '14 2:29am Re^3: RHF vs ROHF in CPU TIME? Alex Granovsky (344)

Fri May 2 '14 10:20am Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Vitaly (372)

Fri May 2 '14 3:27pm Re: Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Thomas Pijper (314)

Sat May 3 '14 4:32am Re^2: Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Vitaly (398)

Sat May 3 '14 12:21pm Re^3: Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Thomas Pijper (342)

Sat May 3 '14 3:13pm Re^4: Raman calculations: FIELD-FREE SCF CALCULATION DID NOT CONVERGE Vitaly (352)

Thu May 1 '14 3:15pm Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Siddheshwar Chopra (414)

Thu May 1 '14 7:41pm Re: Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Pavlo Solntsev (344)
Thu May 1 '14 9:07pm Re: Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Alex Granovsky (339)

Fri May 2 '14 12:44pm Re^2: Can we infer bond breaking from the DFT THERMOCHEMISTRY calculations Siddheshwar Chopra (337)

Tue Apr 29 '14 11:34am Do we have to use more accurate basis set for TDDFT calculation? Siddheshwar Chopra (389)

Mon May 5 '14 2:12am Re: Do we have to use more accurate basis set for TDDFT calculation? Alex Granovsky (375)

Tue Apr 29 '14 8:18am Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Siddheshwar Chopra (397)

Mon May 5 '14 2:49am Re: Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Alex Granovsky (392)

Mon May 5 '14 7:57am Re^2: Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Siddheshwar Chopra (358)

Tue May 6 '14 6:31am Re^3: Help needed regarding "asynchronous file I/O","Real time data packing" etc. to boost computational speeds. Alex Granovsky (380)

Fri Apr 25 '14 10:59am TDDFT excited state optimization Andrii Kulinich (380)

Fri Apr 25 '14 1:27pm Re: TDDFT excited state optimization Thomas Pijper (444)

Wed Apr 23 '14 9:51pm IRC/MEP calculations without hessian Antonio Carlos Borin (392)

Fri Apr 25 '14 4:44pm Re: IRC/MEP calculations without hessian Alex Granovsky (365)

Wed Apr 23 '14 3:52am Conical intersection searching with more than two averaged states Loic Joubert-Doriol (478)

Wed Apr 23 '14 3:57pm Re: Conical intersection searching with more than two averaged states Alex Granovsky (378)

Mon Apr 21 '14 8:40am How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (443)

Tue Apr 22 '14 0:55am Re: How to reduce memory constraints for DFT calculations of say 5th row above elements...? Alex Granovsky (379)

Tue Apr 22 '14 7:11am Re^2: How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (361)

Tue Apr 22 '14 7:55pm Re^3: How to reduce memory constraints for DFT calculations of say 5th row above elements...? Alex Granovsky (300)

Tue Apr 22 '14 8:18pm Re^4: How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (330)

Tue Apr 22 '14 8:58pm Re^5: How to reduce memory constraints for DFT calculations of say 5th row above elements...? Pavlo Solntsev (329)

Mon Apr 28 '14 8:42am Re^6: How to reduce memory constraints for DFT calculations of say 5th row above elements...? Siddheshwar Chopra (317)

Tue Apr 29 '14 1:28am Re^7: How to reduce memory constraints for DFT calculations of say 5th row above elements...? Pavlo Solntsev (356)

Wed Apr 30 '14 7:31am Re^8: How to reduce memory constraints for DFT calculations of say 5th row above elements...? (SOLVED) Siddheshwar Chopra (205)

Mon May 5 '14 2:53am Re^9: How to reduce memory constraints for DFT calculations of say 5th row above elements...? (SOLVED) Alex Granovsky (272)
Mon May 5 '14 3:29pm Re^9: How to reduce memory constraints for DFT calculations of say 5th row above elements...? (SOLVED) Siddheshwar Chopra (222)
Mon Jun 16 '14 9:41pm Re^9: How to reduce memory constraints for DFT calculations of say 5th row above elements...? (SOLVED) Alex Granovsky (248)
Tue Jun 17 '14 1:03pm Re^9: How to reduce memory constraints for DFT calculations of say 5th row above elements...? (SOLVED) Siddheshwar Chopra (258)

Sat Apr 19 '14 12:04pm fixing dihedral angles with IFZMAT Vitaly (396)

Sun Apr 20 '14 4:14am Re: fixing dihedral angles with IFZMAT Pavlo Solntsev (375)

Sun Apr 20 '14 1:17pm Re^2: fixing dihedral angles with IFZMAT Vitaly (368)

Sun Apr 20 '14 5:22pm Re^3: fixing dihedral angles with IFZMAT Alex Granovsky (462)

Mon Apr 21 '14 4:33am Re^4: fixing dihedral angles with IFZMAT Vitaly (318)

Fri Apr 18 '14 7:24am Performance of CASSCF(15,15)... Pavlo Solntsev (387)

Sat Apr 19 '14 0:50am Re: Performance of CASSCF(15,15)... Alex Granovsky (349)

Wed Apr 16 '14 10:49am Very weird HOMO-LUMO values for Silicon nanoclusters.. Siddheshwar Chopra (367)

Wed Apr 16 '14 11:36am Re: Very weird HOMO-LUMO values for Silicon nanoclusters.. Vitaly (371)
Wed Apr 16 '14 12:44pm Re: Very weird HOMO-LUMO values for Silicon nanoclusters.. Alex Granovsky (395)

Wed Apr 16 '14 1:28pm Re^2: Very weird HOMO-LUMO values for Silicon nanoclusters.. Siddheshwar Chopra (397)

Sat Apr 19 '14 1:02am Re^3: Very weird HOMO-LUMO values for Silicon nanoclusters.. Alex Granovsky (333)

Sat Apr 19 '14 6:28pm Re^4: Very weird HOMO-LUMO values for Silicon nanoclusters..(SOLVED) Siddheshwar Chopra (360)

Tue Apr 15 '14 9:16pm MP2 - EFP Energy Rahul Singh (344)

Wed Apr 16 '14 12:20pm Re: MP2 - EFP Energy Alex Granovsky (389)

Tue Apr 15 '14 1:24pm FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Siddheshwar Chopra (351)

Fri Apr 18 '14 9:10pm Re: FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Alex Granovsky (395)

Sat Apr 19 '14 6:32pm Re^2: FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Siddheshwar Chopra (371)

Fri Apr 25 '14 7:10am Re^3: FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Siddheshwar Chopra (322)

Mon May 5 '14 3:06am Re^4: FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Alex Granovsky (370)

Mon May 5 '14 3:04am Re^3: FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? Alex Granovsky (897)

Mon May 5 '14 7:57am Re^4: FIREFLY based comments on speeds and accuracies of SBKJC vs 6-31G? (SOLVED) Siddheshwar Chopra (291)

Tue Apr 15 '14 5:05am Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (328)

Tue Apr 15 '14 11:01am Re: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Alex Granovsky (344)

Tue Apr 15 '14 11:47am Re^2: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (329)

Tue Apr 15 '14 1:05pm Re^3: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Alex Granovsky (323)

Wed Apr 16 '14 3:34am Re^4: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (288)

Wed Apr 16 '14 12:13pm Re^5: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Alex Granovsky (312)

Wed Apr 16 '14 1:50pm Re^6: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) Vitaly (406)

Wed Apr 16 '14 4:42pm Re^7: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) /// now: *** ERROR, ILLEGAL BASIS FUNCTION TYPE=NITROGEN IGAUSS= 7 Vitaly (719)

Wed Apr 16 '14 5:58pm Re^8: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) /// now: *** ERROR, ILLEGAL BASIS FUNCTION TYPE=NITROGEN IGAUSS= 7 Alex Granovsky (749)

Thu Apr 17 '14 4:05am Re^9: Stack backtrace (Firefly 8.0.1 Linux mpich1 ssh) /// now: *** ERROR, ILLEGAL BASIS FUNCTION TYPE=NITROGEN IGAUSS= 7 Vitaly (360)

Sat Apr 12 '14 10:31pm Regarding basis sets for metal atoms... Siddheshwar Chopra (397)

Sun Apr 13 '14 5:31am Re: Regarding basis sets for metal atoms... Pavlo Solntsev (381)

Sun Apr 13 '14 8:45am Re^2: Regarding basis sets for metal atoms... Siddheshwar Chopra (374)

Sun Apr 13 '14 8:50am Re^3: Regarding basis sets for metal atoms... Pavlo Solntsev (365)

Fri Apr 11 '14 12:35pm Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (386)

Fri Apr 11 '14 4:33pm Re: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Alex Granovsky (393)

Sat Apr 12 '14 6:57am Re^2: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (379)

Tue Apr 15 '14 0:58am Re^3: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Alex Granovsky (315)

Tue Apr 15 '14 7:02am Re^4: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (347)

Tue Apr 15 '14 11:07am Re^5: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Alex Granovsky (292)

Tue Apr 15 '14 1:18pm Re^6: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (292)

Sat Apr 19 '14 1:08am Re^7: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Alex Granovsky (311)

Sat Apr 19 '14 6:36pm Re^8: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (274)

Sun Apr 20 '14 7:18am Re^9: Regarding FIREFLY-8.1.0 running speeds on Cluster with IntelMPI Siddheshwar Chopra (331)

Tue Apr 8 '14 3:27am Failure in projecting lower to higher basis set pejer (407)

Tue Apr 8 '14 10:34am Re: Failure in projecting lower to higher basis set Thomas Pijper (390)

Tue Apr 8 '14 8:41pm Re^2: Failure in projecting lower to higher basis set pejer (356)

Wed Apr 9 '14 0:15am Re^3: Failure in projecting lower to higher basis set Thomas Pijper (426)

Wed Apr 9 '14 3:34am Re^4: Failure in projecting lower to higher basis set pejer (365)

Sat Apr 5 '14 3:12am "Error, orbital 504 is missing from reordering instructions" pejer (421)

Fri Apr 11 '14 4:48pm Re: "Error, orbital 504 is missing from reordering instructions" Alex Granovsky (346)

Mon Apr 14 '14 9:38am Re^2: "Error, orbital 504 is missing from reordering instructions" pejer (323)

Mon Apr 14 '14 9:48pm Re^3: "Error, orbital 504 is missing from reordering instructions" Alex Granovsky (348)

Tue Apr 15 '14 2:04am Re^4: "Error, orbital 504 is missing from reordering instructions" pejer (358)
Thu Apr 17 '14 4:15pm Re^4: "Error, orbital 504 is missing from reordering instructions" pejer (304)

Thu Apr 17 '14 5:38pm Re^5: "Error, orbital 504 is missing from reordering instructions" Alex Granovsky (354)

Sat Apr 19 '14 2:26am Re^6: "Error, orbital 504 is missing from reordering instructions" pejer (372)

Tue Apr 1 '14 12:06pm Geometry optimization of First Excited state..... Siddheshwar Chopra (482)

Tue Apr 1 '14 3:00pm Re: Geometry optimization of First Excited state..... Amir Nasser Shamkhali (491)

Tue Apr 1 '14 11:15pm Re^2: Geometry optimization of First Excited state..... Siddheshwar Chopra (426)

Wed Apr 2 '14 1:41am Re^3: Geometry optimization of First Excited state..... Amir Nasser Shamkhali (493)

Wed Apr 2 '14 7:27am Re^4: Geometry optimization of First Excited state..... Siddheshwar Chopra (632)

Wed Apr 2 '14 11:02am Re^5: Geometry optimization of First Excited state..... Amir Nasser Shamkhali (574)

Thu Apr 3 '14 7:34am Re^6: Geometry optimization of First Excited state..... Siddheshwar Chopra (401)

Thu Apr 3 '14 3:27pm Re^7: Geometry optimization of First Excited state..... Amir Nasser Shamkhali (499)

Wed Apr 9 '14 1:20pm Re^8: Geometry optimization of First Excited state..... Siddheshwar Chopra (787)

Wed Apr 9 '14 7:20pm Re^9: Geometry optimization of First Excited state..... Pedro Silva (353)
Wed Apr 9 '14 7:30pm Re^9: Geometry optimization of First Excited state..... Siddheshwar Chopra (370)

Tue Apr 1 '14 12:00pm How we can produce wavefunction file for CASINO program? Amir Nasser Shamkhali (373)

Thu Apr 3 '14 1:32pm Re: How we can produce wavefunction file for CASINO program? Alex Granovsky (382)

Sun Mar 30 '14 10:51pm How much computational speed boost occurs for CALL64 and multi processors?? Siddheshwar Chopra (382)

Fri Apr 11 '14 4:40pm Re: How much computational speed boost occurs for CALL64 and multi processors?? Alex Granovsky (337)

Sat Apr 12 '14 6:57am Re^2: How much computational speed boost occurs for CALL64 and multi processors?? Siddheshwar Chopra (352)

Tue Apr 15 '14 0:53am Re^3: How much computational speed boost occurs for CALL64 and multi processors?? Alex Granovsky (284)

Tue Apr 15 '14 1:18pm Re^4: How much computational speed boost occurs for CALL64 and multi processors?? Siddheshwar Chopra (417)

Sun Mar 30 '14 3:36pm The best dft method for TDDFT of C=O containing compounds Alisher (388)

Sun Mar 30 '14 6:47pm Re: The best dft method for TDDFT of C=O containing compounds Pavlo Solntsev (434)
Sun Mar 30 '14 8:31pm Re: The best dft method for TDDFT of C=O containing compounds sanya (386)

Mon Mar 31 '14 3:52pm Re^2: The best dft method for TDDFT of C=O containing compounds Alisher (373)

Tue Apr 1 '14 0:37am Re^3: The best dft method for TDDFT of C=O containing compounds sanya (383)

Tue Apr 1 '14 12:11pm Re^4: The best dft method for TDDFT of C=O containing compounds Thomas Pijper (355)
Tue Apr 1 '14 1:39pm Re^4: The best dft method for TDDFT of C=O containing compounds Alisher (352)

Tue Apr 1 '14 1:47pm Re^5: The best dft method for TDDFT of C=O containing compounds Alisher (475)

Wed Apr 2 '14 8:27am Re^6: The best dft method for TDDFT of C=O containing compounds Alisher (381)

Thu Mar 27 '14 9:54pm How to find effective electronic coupling matrix element? pejer (413)

Sun Mar 30 '14 7:47pm Re: How to find effective electronic coupling matrix element? sanya (1849)

Tue Apr 8 '14 10:10pm Re^2: How to find effective electronic coupling matrix element? pejer (346)

Thu Apr 10 '14 8:59pm Re^3: How to find effective electronic coupling matrix element? pejer (362)

Wed Mar 26 '14 10:55am Can we study Circular Dichroism using Firefly?? Siddheshwar Chopra (383)

Wed Mar 26 '14 11:29am Re: Can we study Circular Dichroism using Firefly?? Thomas Pijper (424)

Wed Mar 26 '14 10:42am Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (351)

Wed Mar 26 '14 11:45am Re: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (373)

Wed Mar 26 '14 12:17pm Re^2: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (322)

Wed Mar 26 '14 1:03pm Re^3: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (336)

Wed Mar 26 '14 1:32pm Re^4: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (325)

Wed Mar 26 '14 1:54pm Re^5: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (327)

Wed Mar 26 '14 3:26pm Re^6: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (256)

Wed Mar 26 '14 4:06pm Re^7: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (363)

Wed Mar 26 '14 9:02pm Re^8: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (392)

Wed Mar 26 '14 11:03pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (501)
Thu Mar 27 '14 8:18am Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (555)
Thu Mar 27 '14 11:26am Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (385)
Thu Mar 27 '14 3:16pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (329)
Thu Mar 27 '14 4:00pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (291)
Sat Mar 29 '14 10:43am Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (275)
Sat Mar 29 '14 1:16pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (255)
Sat Mar 29 '14 9:37pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (350)
Sat Mar 29 '14 11:12pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (303)
Sat Mar 29 '14 11:52pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Alex Granovsky (306)
Sun Mar 30 '14 5:59pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (329)
Sun Mar 30 '14 6:49pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Alex Granovsky (368)
Sun Mar 30 '14 10:43pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (362)
Mon Mar 31 '14 1:23am Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Alex Granovsky (610)
Tue Sep 23 '14 10:24pm Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Siddheshwar Chopra (369)
Wed Sep 24 '14 11:05am Re^9: Can we find LUMO to HOMO transitions using Firefly-8.0.1? Thomas Pijper (488)

Tue Mar 25 '14 5:54pm extraction of data from output files Michal P Krompiec (614)
Tue Mar 25 '14 1:48pm Unusual error in MECI optimization Dmitry Morozov (599)

Tue Mar 25 '14 5:44pm Re: Unusual error in MECI optimization Alex Granovsky (384)
Fri Aug 1 '14 4:47pm Re: Unusual error in MECI optimization Antonio Carlos Borin (303)

Fri Aug 1 '14 5:19pm Re^2: Unusual error in MECI optimization Alex Granovsky (285)

Sat Mar 22 '14 9:37am Is there a script or any package to extract valuable data from Firefly output file?? Siddheshwar Chopra (351)

Sun Mar 23 '14 0:51am Re: Is there a script or any package to extract valuable data from Firefly output file?? Pavlo Solntsev (385)

Mon Mar 24 '14 7:38am Re^2: Is there a script or any package to extract valuable data from Firefly output file?? Siddheshwar Chopra (337)

Mon Mar 24 '14 5:48pm Re^3: Is there a script or any package to extract valuable data from Firefly output file?? Pavlo Solntsev (330)

Wed Mar 19 '14 8:55am Do we need separate registration keys for different Firefly-8.0.1 binaries?? Siddheshwar Chopra (401)

Wed Mar 19 '14 8:24pm Re: Do we need separate registration keys for different Firefly-8.0.1 binaries?? Alex Granovsky (405)

Fri Mar 14 '14 3:06pm Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (405)

Fri Mar 14 '14 10:06pm Re: Firefly-8.0.1 is not running on system with Intel MPI... Pavlo Solntsev (339)

Sat Mar 15 '14 7:27am Re^2: Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (342)

Sat Mar 15 '14 9:32am Re^3: Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (307)

Sat Mar 15 '14 5:27pm Re^4: Firefly-8.0.1 is not running on system with Intel MPI... Pavlo Solntsev (308)

Tue Mar 18 '14 12:37pm Re^5: Firefly-8.0.1 is not running on system with Intel MPI... Siddheshwar Chopra (256)

Tue Mar 18 '14 6:35pm Re^6: Firefly-8.0.1 is not running on system with Intel MPI... Pavlo Solntsev (357)

Wed Mar 19 '14 12:28pm Re^7: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Siddheshwar Chopra (317)

Wed Mar 19 '14 6:54pm Re^8: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Pavlo Solntsev (395)

Thu Mar 20 '14 3:04pm Re^9: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Siddheshwar Chopra (249)
Thu Mar 20 '14 6:24pm Re^9: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Pavlo Solntsev (289)
Sat Mar 22 '14 9:30am Re^9: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Siddheshwar Chopra (408)
Sat Mar 22 '14 10:53am Re^9: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Siddheshwar Chopra (303)
Sun Mar 23 '14 0:47am Re^9: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Pavlo Solntsev (289)
Mon Mar 24 '14 9:11am Re^9: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Siddheshwar Chopra (364)
Mon Mar 24 '14 6:34pm Re^9: Firefly-8.0.1 is not running on system with Intel MPI-4.1.X... Pavlo Solntsev (302)

Thu Mar 13 '14 4:41pm Dependency of SCF convergence on CPU type Yura Vishnevskiy (334)

Thu Mar 13 '14 6:54pm Re: Dependency of SCF convergence on CPU type Thomas Pijper (329)

Thu Mar 13 '14 7:59pm Re^2: Dependency of SCF convergence on CPU type Yura Vishnevskiy (307)

Thu Mar 13 '14 10:58pm Re^3: Dependency of SCF convergence on CPU type Thomas Pijper (291)

Thu Mar 13 '14 11:21pm Re^4: Dependency of SCF convergence on CPU type Alex Granovsky (323)

Fri Mar 14 '14 2:06am Re^5: Dependency of SCF convergence on CPU type Yura Vishnevskiy (336)

Tue Mar 11 '14 1:25pm Is TOTAL FREE ENERGY IN SOLVENT (in a PCM energy calculation run output) really total? Tatiana Alieva (449)

Thu Mar 13 '14 5:13pm Feasible answer to the first part of the question Tatiana Alieva (463)

Sat Mar 15 '14 6:21pm Re: Feasible answer to the first part of the question Alex Granovsky (346)

Sun Mar 16 '14 2:07pm What is the way then to calculate free energy in solution (including entropy contribution of a solute etc)? Tatiana Alieva (412)

Wed Mar 19 '14 8:54pm Re: What is the way then to calculate free energy in solution (including entropy contribution of a solute etc)? Alex Granovsky (329)

Sat Mar 15 '14 6:06pm Re: Is TOTAL FREE ENERGY IN SOLVENT (in a PCM energy calculation run output) really total? Alex Granovsky (381)

Tue Mar 11 '14 12:55pm Negative nuclei repulsion energies in DPCM energy calculation Tatiana Alieva (394)

Thu Mar 13 '14 11:48pm Re: Negative nuclei repulsion energies in DPCM energy calculation Alex Granovsky (402)

Fri Mar 14 '14 1:33am Re^2: Negative nuclei repulsion energies in DPCM energy calculation Alex Granovsky (408)

Mon Mar 10 '14 10:48am Basis set for Solvent calculation with Cavity Radius Modification taherkhani (409)

Sat Mar 15 '14 4:48pm Re: Basis set for Solvent calculation with Cavity Radius Modification Alex Granovsky (405)

Mon Mar 10 '14 10:42am Basis set for Solvent calculation with Cavity Radius Modification, taherkhani (446)
Thu Mar 6 '14 6:40pm First beta version of Firefly 8.1.0 is ready for testing Alex Granovsky (1497)

Sun Mar 30 '14 5:37pm Re: First beta version of Firefly 8.1.0 is ready for testing Siddheshwar Chopra (406)

Thu Mar 6 '14 6:38pm Starting virtual orbitals for MCSCF Pavlo Solntsev (422)

Thu Mar 6 '14 6:51pm Re: Starting virtual orbitals for MCSCF Alex Granovsky (418)

Wed Mar 12 '14 6:45pm Re^2: Starting virtual orbitals for MCSCF Pavlo Solntsev (350)

Thu Mar 13 '14 11:38pm Re^3: Starting virtual orbitals for MCSCF Alex Granovsky (352)

Fri Mar 14 '14 10:13pm Re^4: Starting virtual orbitals for MCSCF Pavlo Solntsev (370)

Sat Mar 15 '14 6:24pm Re^5: Starting virtual orbitals for MCSCF Alex Granovsky (311)

Tue Mar 18 '14 7:39pm Re^6: Starting virtual orbitals for MCSCF Pavlo Solntsev (324)

Wed Mar 19 '14 8:28pm Re^7: Starting virtual orbitals for MCSCF Alex Granovsky (342)

Thu Mar 6 '14 10:28am Tips to run Docking/ doping Calculations using Firefly-8.0.1 Siddheshwar Chopra (338)

Thu Dec 18 '14 8:00pm Re: Tips to run Docking/ doping Calculations using Firefly-8.0.1 Siddheshwar Chopra (226)

Sun Dec 21 '14 3:55am Re^2: Tips to run Docking/ doping Calculations using Firefly-8.0.1 sanya (226)

Sun Dec 21 '14 10:24pm Re^3: Tips to run Docking/ doping Calculations using Firefly-8.0.1 Siddheshwar Chopra (245)

Mon Mar 3 '14 11:21am Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (408)

Mon Mar 3 '14 5:51pm Re: Problem with Hessian and TDDFT calculations.. Thomas Pijper (346)

Tue Mar 4 '14 10:07am Re^2: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (357)

Tue Mar 4 '14 11:41am Re^3: Problem with Hessian and TDDFT calculations.. Thomas Pijper (299)

Tue Mar 4 '14 12:48pm Re^4: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (357)

Tue Mar 4 '14 1:44pm Re^5: Problem with Hessian and TDDFT calculations.. Thomas Pijper (347)

Tue Mar 4 '14 2:09pm Re^6: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (261)

Tue Mar 4 '14 2:41pm Re^7: Problem with Hessian and TDDFT calculations.. Thomas Pijper (350)

Wed Mar 5 '14 1:58pm Re^8: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (411)

Wed Mar 5 '14 2:39pm Re^9: Problem with Hessian and TDDFT calculations.. Thomas Pijper (248)
Thu Mar 6 '14 10:16am Re^9: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (316)
Thu Mar 6 '14 12:46pm Re^9: Problem with Hessian and TDDFT calculations.. Thomas Pijper (484)
Fri Mar 7 '14 2:35pm Re^9: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (446)
Fri Mar 7 '14 3:18pm Re^9: Problem with Hessian and TDDFT calculations.. Alexei Popov (390)
Sat Mar 8 '14 6:56am Re^9: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (475)
Sat Mar 8 '14 7:55am Re^9: Problem with Hessian and TDDFT calculations.. Alexei Popov (458)
Sat Mar 8 '14 10:43am Re^9: Problem with Hessian and TDDFT calculations.. Siddheshwar Chopra (591)

Mon Mar 3 '14 8:33am Geometry optimization in two dimensions pejer (356)

Mon Mar 3 '14 5:34pm Re: Geometry optimization in two dimensions Thomas Pijper (320)

Tue Mar 4 '14 5:31am Re^2: Geometry optimization in two dimensions pejer (326)

Thu Mar 6 '14 10:52am Re^3: Geometry optimization in two dimensions pejer (333)

Fri Mar 7 '14 6:20pm Re^4: Geometry optimization in two dimensions Alex Granovsky (342)

Thu Mar 27 '14 9:59pm Re^5: Geometry optimization in two dimensions pejer (316)

Fri Feb 28 '14 5:43pm Solvent calculation with Cavity Radius Modification taherkhani (420)

Sat Mar 8 '14 8:15am Re: Solvent calculation with Cavity Radius Modification Alex Granovsky (394)

Wed Feb 26 '14 3:35pm Regarding TDDFT calculations...... Siddheshwar Chopra (452)
Tue Feb 25 '14 12:02pm What all information could be derived from running Molecular Mechanics calculations?? Siddheshwar Chopra (365)

Thu Mar 6 '14 10:22am Re: What all information could be derived from running Molecular Mechanics calculations?? Siddheshwar Chopra (384)

Sat Feb 22 '14 7:21am all component in single job kaushik hatua (404)

Wed Feb 26 '14 0:58am Re: all component in single job Alex Granovsky (414)

Tue Feb 18 '14 7:25pm Slow convergence of geometry optimization using PCM Tatiana Alieva (471)

Wed Feb 19 '14 11:49pm Re: Slow convergence of geometry optimization using PCM Alex Granovsky (663)

Mon Feb 24 '14 7:15pm Re^2: Slow convergence of geometry optimization using PCM Tatiana Alieva (464)

Wed Feb 26 '14 1:10am Re^3: Slow convergence of geometry optimization using PCM Alex Granovsky (637)

Thu Feb 27 '14 0:31am Thank you! Tatiana Alieva (425)

Mon Feb 17 '14 5:56pm Creating higher basis set orbitals from the lower level basis set orbitals pejer (384)

Mon Feb 17 '14 6:18pm Re: Creating higher basis set orbitals from the lower level basis set orbitals Thomas Pijper (449)

Sat Feb 15 '14 10:47am Firefly-8.0.1 is not using all the cores of processor... Siddheshwar Chopra (452)

Mon Feb 17 '14 0:04am Re: Firefly-8.0.1 is not using all the cores of processor... Pavlo Solntsev (425)
Thu Feb 20 '14 0:13am Re: Firefly-8.0.1 is not using all the cores of processor... Alex Granovsky (394)

Thu Feb 20 '14 11:00am Re^2: Firefly-8.0.1 is not using all the cores of processor... Siddheshwar Chopra (369)

Thu Feb 20 '14 7:38pm Re^3: Firefly-8.0.1 is not using all the cores of processor... Alex Granovsky (420)

Fri Feb 21 '14 9:42am Re^4: Firefly-8.0.1 is not using all the cores of processor... Siddheshwar Chopra (374)

Wed Feb 26 '14 1:26am Re^5: Firefly-8.0.1 is not using all the cores of processor... Alex Granovsky (375)

Thu Feb 13 '14 5:48pm ** this message has been deleted ** anna (29)

Thu Feb 13 '14 6:25pm Re: mean gradient charges ($MGC group) Alex Granovsky (378)

Thu Feb 13 '14 6:33am solvent effect David G. (444)

Thu Feb 13 '14 11:21am Re: solvent effect Thomas Pijper (402)

Fri Feb 14 '14 3:20am Re^2: solvent effect David G. (345)

Fri Feb 14 '14 11:34am Re^3: solvent effect Thomas Pijper (373)

Sun Feb 16 '14 1:52am Re^2: solvent effect sanya (382)

Thu Feb 20 '14 0:19am Re: solvent effect Alex Granovsky (447)

Thu Feb 20 '14 2:26am Re^2: solvent effect David G. (376)

Thu Feb 20 '14 2:40am Re^3: solvent effect Alex Granovsky (331)

Thu Feb 20 '14 2:51am Re^4: solvent effect David G. (398)

Thu Feb 20 '14 3:28am Re^5: solvent effect Alex Granovsky (346)

Thu Feb 20 '14 9:02am Re^6: solvent effect David G. (403)

Thu Feb 20 '14 7:49pm Re^7: solvent effect Alex Granovsky (397)

Thu Feb 20 '14 10:05pm Re^8: solvent effect David G. (418)

Wed Feb 26 '14 2:57am Re^9: solvent effect Alex Granovsky (489)

Thu Feb 13 '14 0:25am Firefly equivalent to ISPHER option of GAMESS-US Bernhard Dick (449)

Thu Feb 13 '14 0:28am Re: Firefly equivalent to ISPHER option of GAMESS-US Alex Granovsky (386)

Wed Feb 12 '14 5:27pm ** this message has been deleted ** anna (21)

Thu Feb 20 '14 0:55am Re: translational dependence in grid-based methods? Alex Granovsky (332)

Wed Feb 12 '14 3:58pm ** this message has been deleted ** anna (14)

Thu Feb 13 '14 0:08am Re: Electrostatic potential derived atomic charges - algorithms for Firefly Thomas Pijper (486)

Wed Feb 12 '14 2:07pm Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Siddheshwar Chopra (381)

Wed Feb 12 '14 9:31pm Re: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Pavlo Solntsev (419)
Thu Feb 20 '14 1:05am Re: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Alex Granovsky (454)

Thu Feb 20 '14 11:04am Re^2: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Siddheshwar Chopra (358)

Thu Feb 20 '14 7:55pm Re^3: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Alex Granovsky (337)

Fri Feb 21 '14 9:42am Re^4: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Siddheshwar Chopra (287)

Wed Feb 26 '14 1:31am Re^5: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Alex Granovsky (362)

Sun Dec 14 '14 5:46am Re^6: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations... Adam (235)

Tue Feb 11 '14 12:51pm ** this message has been deleted ** anna (26)

Tue Feb 11 '14 7:06pm Re: Which is the better algorithm for calculate partial charges? James Mao (482)

Wed Feb 12 '14 11:56pm Re^2: Which is the better algorithm for calculate partial charges? Thomas Patko (361)

Mon Feb 10 '14 2:53pm Need help regarding using Symmetry and mulitplicity both.. Siddheshwar Chopra (358)

Mon Feb 10 '14 9:48pm Re: Need help regarding using Symmetry and mulitplicity both.. Pavlo Solntsev (321)
Thu Feb 20 '14 1:21am Re: Need help regarding using Symmetry and mulitplicity both.. Alex Granovsky (363)

Tue Feb 25 '14 12:25pm Re^2: Need help regarding using Symmetry and multiplicity both.. Siddheshwar Chopra (321)

Wed Feb 26 '14 1:41am Re^3: Need help regarding using Symmetry and multiplicity both.. Alex Granovsky (333)

Sun Feb 9 '14 3:01am How to calculate spherical radius of solute for Onsager (SCRF) model? Amir Nasser Shamkhali (483)

Thu Feb 20 '14 1:27am Re: How to calculate spherical radius of solute for Onsager (SCRF) model? Alex Granovsky (423)

Sat Feb 8 '14 3:33pm ** this message has been deleted ** anna (45)

Sat Feb 8 '14 5:03pm Re: Partial charges calculations (RHF/6-31G(d)) - in gas or water? sanya (470)

Thu Feb 6 '14 5:27am ghow to set dummy atom kaushik hatua (446)

Thu Feb 6 '14 11:12am Re: ghow to set dummy atom Thomas Pijper (682)

Tue Jan 13 '15 1:23pm Re^2: ghow to set dummy atom Meghna (230)

Mon Feb 3 '14 9:01pm Relativistic and non-relativistic basis sets. Pavlo Solntsev (402)

Wed Feb 5 '14 1:50pm Re: Relativistic and non-relativistic basis sets. Thomas Pijper (393)

Wed Feb 5 '14 8:46pm Re^2: Relativistic and non-relativistic basis sets. Pavlo Solntsev (379)

Wed Feb 5 '14 10:57pm Re^3: Relativistic and non-relativistic basis sets. Thomas Pijper (405)

Thu Feb 6 '14 6:58pm Re^4: Relativistic and non-relativistic basis sets. Pavlo Solntsev (586)

Fri Feb 7 '14 2:01am Re^5: Relativistic and non-relativistic basis sets. Thomas Pijper (572)

Fri Jan 31 '14 11:14am Firefly 8.0.1 MPICH-1 Linux Version is giving error. Siddheshwar Chopra (453)

Sat Feb 1 '14 9:05am Re: Firefly 8.0.1 MPICH-1 Linux Version is giving error. Alex Granovsky (432)

Tue Jan 28 '14 9:36pm Problems with running Linux/MPICH2 version of Firefly 8.0.1 Mikhail Pozharov (415)

Thu Jan 30 '14 7:18am Re: Problems with running Linux/MPICH2 version of Firefly 8.0.1 Alex Granovsky (401)

Sat Feb 1 '14 11:54am Re^2: Problems with running Linux/MPICH2 version of Firefly 8.0.1 (FIXED) Mikhail Pozharov (410)

Fri Jan 24 '14 6:54pm cant install in linux kaushik hatua (432)

Fri Jan 24 '14 11:57pm Re: cant install in linux Pavlo Solntsev (408)
Sat Jan 25 '14 7:43am Re: cant install in linux Alex Granovsky (417)

Tue Jan 28 '14 6:58am Re^2: cant install in linux kaushik hatua (407)

Thu Jan 30 '14 7:05am Re^3: cant install in linux Alex Granovsky (397)

Thu Jan 23 '14 9:33pm MCSCF interpretation Pavlo Solntsev (421)

Thu Jan 23 '14 11:14pm Re: MCSCF interpretation Alex Granovsky (474)

Thu Jan 23 '14 11:37pm Re^2: MCSCF interpretation Pavlo Solntsev (403)

Fri Jan 24 '14 4:05pm Re^3: MCSCF interpretation Alex Granovsky (409)

Fri Jan 24 '14 6:34pm Re^4: MCSCF interpretation Pavlo Solntsev (445)

Sun Jan 19 '14 9:12pm excited states of a diatomic molecule David G. (433)

Wed Jan 22 '14 1:36pm Re: excited states of a diatomic molecule Alex Granovsky (437)

Wed Jan 15 '14 9:01pm CIS-NO Pavlo Solntsev (430)

Wed Jan 15 '14 10:02pm Re: CIS-NO Alex Granovsky (501)

Wed Jan 15 '14 7:27pm Using Firefly.8.0.0 in 2014 Loic Joubert-Doriol (468)

Wed Jan 15 '14 10:06pm Re: Using Firefly.8.0.0 in 2014 Alex Granovsky (486)

Wed Jan 15 '14 10:32am Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Panwang Zhou (452)

Wed Jan 15 '14 1:01pm Re: Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Thomas Pijper (504)

Wed Jan 15 '14 2:04pm Re^2: Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Alex Granovsky (640)

Thu Jan 16 '14 8:40am Re^3: Different results of SA-MCSCF calculations between Firefly 8.0 and 8.0.1 Panwang Zhou (530)

Sat Jan 11 '14 12:51pm Password is not working Alexey Terent'ev (453)

Sat Jan 11 '14 4:06pm Re: Password is not working Thomas Pijper (485)

Fri Jan 10 '14 0:08am Firefly 8.0.1 documentation Thomas Pijper (569)
Tue Jan 7 '14 1:51am Error - OPTIMIZATION ABORTED -- GRADIENT OUT OF RANGE (EFP with water) Rahul Singh (518)

Tue Jan 7 '14 1:46pm Re: Error - OPTIMIZATION ABORTED -- GRADIENT OUT OF RANGE (EFP with water) Alex Granovsky (554)

Sat Jan 4 '14 6:10pm Updated cc-pVxZ basis sets ready for download Slawomir Janicki (538)

Mon Jan 6 '14 9:03pm Re: Updated cc-pVxZ basis sets ready for download Slawomir Janicki (469)

Sat Jan 4 '14 2:46pm NBO + B2PLYP David G. (459)

Sat Jan 4 '14 4:36pm Re: NBO + B2PLYP Alex Granovsky (461)

Fri Jan 3 '14 12:44pm How to assign different Basis sets to different atoms? Siddheshwar Chopra (456)

Sat Jan 4 '14 12:06pm Re: How to assign different Basis sets to different atoms? Masoud Nahali (445)
Sat Jan 4 '14 5:04pm Re: How to assign different Basis sets to different atoms? Alexei Popov (458)

Mon Jan 13 '14 12:16pm Re^2: How to assign different Basis sets to different atoms? Siddheshwar Chopra (431)

Mon Jan 20 '14 10:18am Re^3: How to assign different Basis sets to different atoms? Siddheshwar Chopra (435)

Wed Jan 22 '14 1:44pm Re^4: How to assign different Basis sets to different atoms? Alex Granovsky (415)

Thu Feb 13 '14 12:52pm Re^5: How to assign different Basis sets to different atoms? Siddheshwar Chopra (534)

Thu Feb 20 '14 8:19pm Re^6: How to assign different Basis sets to different atoms? Alex Granovsky (379)

Thu Mar 27 '14 8:58am Re^7: How to assign different Basis sets to different atoms? Siddheshwar Chopra (347)

Sat Mar 29 '14 7:46pm Re^8: How to assign different Basis sets to different atoms? Alex Granovsky (342)

Sat Mar 29 '14 10:03pm Re^9: How to assign different Basis sets to different atoms? Siddheshwar Chopra (365)
Sat Mar 29 '14 11:05pm Re^9: How to assign different Basis sets to different atoms? Alex Granovsky (323)
Sun Mar 30 '14 5:46pm Re^9: How to assign different Basis sets to different atoms? Siddheshwar Chopra (329)
Wed Apr 2 '14 9:28am Re^9: How to assign different Basis sets to different atoms? Siddheshwar Chopra (307)
Wed Apr 2 '14 7:02pm Re^9: How to assign different Basis sets to different atoms? Alexei Popov (247)
Wed Apr 2 '14 8:32pm Re^9: How to assign different Basis sets to different atoms? Siddheshwar Chopra (241)
Wed Apr 2 '14 9:23pm Re^9: How to assign different Basis sets to different atoms? Alexei Popov (268)
Sat Apr 5 '14 7:04am Re^9: How to assign different Basis sets to different atoms? Siddheshwar Chopra (336)
Sat Apr 5 '14 8:24am Re^9: How to assign different Basis sets to different atoms? Siddheshwar Chopra (401)

Thu Jan 2 '14 10:19pm Error in energy calculation with 8.0.1 (SOLVED) Ivan Fedyanin (455)

Thu Jan 2 '14 10:30pm Re: Error in energy calculation with 8.0.1 Alex Granovsky (421)

Thu Jan 2 '14 10:38pm Re^2: Error in energy calculation with 8.0.1 Ivan Fedyanin (390)

Thu Jan 2 '14 11:00pm Re^3: Error in energy calculation with 8.0.1 Alex Granovsky (401)

Wed Jan 1 '14 3:09pm Firefly version 8.0.1 has been released to public January 1, 2014 Alex Granovsky (457)
Tue Dec 31 '13 6:28pm Crash with state-specific gradients in MCSCF Bernhard Dick (401)

Tue Dec 31 '13 7:13pm Re: Crash with state-specific gradients in MCSCF Alex Granovsky (392)

Tue Dec 31 '13 8:40pm Re^2: Crash with state-specific gradients in MCSCF Alex Granovsky (397)

Wed Jan 1 '14 5:52pm Re^3: Crash with state-specific gradients in MCSCF Alex Granovsky (377)

Tue Dec 31 '13 12:41pm density convergence David G. (425)

Tue Dec 31 '13 1:06pm Re: density convergence Thomas Pijper (432)

Tue Dec 31 '13 3:30pm Re^2: density convergence David G. (412)

Tue Dec 31 '13 3:45pm Re^3: density convergence David G. (353)

Tue Dec 31 '13 6:06pm Re^4: density convergence Slawomir Janicki (335)

Tue Dec 31 '13 6:23pm Re^5: density convergence Slawomir Janicki (438)

Wed Jan 1 '14 9:50am Re^3: density convergence Pavlo Solntsev (402)

Wed Jan 1 '14 4:23pm Re^4: density convergence David G. (363)

Wed Jan 1 '14 7:46pm Re^5: density convergence Alex Granovsky (359)

Mon Jan 20 '14 10:27am Re^6: density convergence Siddheshwar Chopra (358)

Wed Jan 22 '14 1:51pm Re^7: density convergence Alex Granovsky (354)

Wed Jan 1 '14 7:44pm Re: density convergence Alex Granovsky (388)

Tue Dec 24 '13 4:19pm Option AIMPAC does not seem to work Vyacheslav (466)

Tue Dec 24 '13 8:01pm Re: Option AIMPAC does not seem to work Anton Cherkasov (406)

Tue Dec 24 '13 8:08pm Re^2: Option AIMPAC does not seem to work Thomas Pijper (440)

Wed Dec 25 '13 11:18am Re^3: Option AIMPAC does not seem to work Vyacheslav (437)

Wed Dec 25 '13 12:23pm Re^4: Option AIMPAC does not seem to work Alex Granovsky (521)

Wed Dec 25 '13 2:12pm Re^5: Option AIMPAC does not seem to work Vyacheslav (432)

Thu Dec 26 '13 3:15am Re^4: Option AIMPAC does not seem to work Wenli Zou (475)

Thu Dec 26 '13 3:52pm Re^5: Option AIMPAC does not seem to work Vyacheslav (708)

Sat Dec 21 '13 7:42am Broken-symmetry HF and DFT. Pavlo Solntsev (505)

Wed Dec 25 '13 11:46am Re: Broken-symmetry HF and DFT. Alex Granovsky (660)

Fri Dec 20 '13 9:05am About PCM in Firefly Panwang Zhou (412)

Sat Dec 21 '13 0:01am Re: About PCM in Firefly Thomas Pijper (417)

Wed Dec 25 '13 11:39am Re^2: About PCM in Firefly Alex Granovsky (420)

Thu Dec 19 '13 8:02pm Script to run FF Pavlo Solntsev (430)
Thu Dec 19 '13 5:20pm Delaying switching to NR method Slawomir Janicki (371)

Wed Dec 25 '13 11:28am Re: Delaying switching to NR method Alex Granovsky (405)

Sat Dec 28 '13 2:50am Re^2: Delaying switching to NR method Slawomir Janicki (357)

Mon Dec 30 '13 10:47am Re^3: Delaying switching to NR method Alex Granovsky (348)

Mon Dec 30 '13 10:35pm Re^4: Delaying switching to NR method Slawomir Janicki (317)

Wed Jan 1 '14 7:54pm Re^5: Delaying switching to NR method Alex Granovsky (370)
Sat Feb 8 '14 11:27am Re^5: Delaying switching to NR method Alex Granovsky (342)

Thu Dec 19 '13 2:14am Command line not accepting parentheses in basis set library name Slawomir Janicki (393)

Thu Dec 19 '13 4:15am Re: Command line not accepting parentheses in basis set library name Alex Granovsky (401)

Wed Dec 25 '13 11:13am Re^2: Command line not accepting parentheses in basis set library name Alex Granovsky (451)

Thu Dec 12 '13 8:07pm Problem with MRMP2/XMCQDPT2 Matthieu Sala (557)

Sat Dec 14 '13 0:01am Re: Problem with MRMP2/XMCQDPT2 Alex Granovsky (451)

Sat Dec 14 '13 2:13pm Re^2: Problem with MRMP2/XMCQDPT2 Matthieu Sala (570)

Sat Dec 7 '13 2:30am MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (612)

Sat Dec 7 '13 3:04am Re: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 Alex Granovsky (451)

Sat Dec 7 '13 5:04am Re^2: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (426)

Mon Dec 9 '13 2:24am Re^3: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 Alex Granovsky (405)

Tue Dec 10 '13 5:45am Re^4: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (401)

Tue Dec 10 '13 5:22pm Re^5: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 Alex Granovsky (404)

Wed Dec 11 '13 2:07am Re^6: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (452)

Wed Dec 11 '13 3:25am Re^7: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 Alex Granovsky (419)

Wed Dec 11 '13 6:31am Re^8: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (363)

Thu Dec 12 '13 3:16am Re^9: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 Alex Granovsky (423)
Wed Dec 18 '13 6:15pm Re^9: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 guilherme (490)
Wed Dec 25 '13 12:00pm Re^9: MAXIMUM ALLOWED FORCE (FMAXT) = 10.000 Alex Granovsky (524)

Fri Dec 6 '13 4:08pm Poor SCF convergence with re-read orbitals Slawomir Janicki (542)

Fri Dec 6 '13 10:37pm Re: Poor SCF convergence with re-read orbitals Alex Granovsky (371)

Mon Dec 9 '13 3:02am Re^2: Poor SCF convergence with re-read orbitals Alex Granovsky (573)

Wed Dec 11 '13 1:11am Re^3: Poor SCF convergence with re-read orbitals Slawomir Janicki (426)

Fri Dec 6 '13 0:14am Calculate of TDDFT guilherme (468)

Fri Dec 6 '13 0:47am Re: Calculate of TDDFT Alex Granovsky (491)

Sat Dec 7 '13 2:23am Re^2: Calculate of TDDFT guilherme (399)

Thu Dec 5 '13 2:52am Abort in MP2 gradients Slawomir Janicki (479)

Thu Dec 5 '13 12:53pm Re: Abort in MP2 gradients Thomas Pijper (422)

Thu Dec 5 '13 11:39pm Re^2: Abort in MP2 gradients Alex Granovsky (468)

Sat Dec 7 '13 4:08am Re^3: Abort in MP2 gradients Slawomir Janicki (480)

Fri Dec 6 '13 5:25pm Re: Abort in MP2 gradients Alex Granovsky (355)

Fri Dec 6 '13 9:40pm Re^2: Abort in MP2 gradients Slawomir Janicki (438)

Wed Dec 4 '13 8:00pm InfiniBand and 32/64-bit library Pavlo Solntsev (454)

Thu Dec 5 '13 11:53pm Re: InfiniBand and 32/64-bit library Alex Granovsky (404)

Mon Dec 2 '13 7:51am ILLEGAL BASIS FUNCTION REQUESTED Siddheshwar Chopra (481)

Mon Dec 2 '13 4:17pm Re: ILLEGAL BASIS FUNCTION REQUESTED Slawomir Janicki (547)
Mon Dec 2 '13 4:20pm Re: ILLEGAL BASIS FUNCTION REQUESTED Thomas Pijper (499)

Sat Nov 30 '13 10:47pm Problems with hessian guilherme (479)

Sat Nov 30 '13 11:25pm Re: Problems with hessian Masoud Nahali (388)

Sun Dec 1 '13 0:54am Re^2: Problems with hessian Alex Granovsky (536)

Fri Nov 29 '13 3:43am NBO 6.0 Masoud Nahali (562)

Fri Nov 29 '13 5:01pm Re: NBO 6.0 Alex Granovsky (607)

Fri Nov 29 '13 5:50pm Re^2: NBO 6.0 Masoud Nahali (486)

Thu Nov 28 '13 7:53pm Any experience with cc-pV5Z without h-functions for 2nd row elements? Slawomir Janicki (436) {1}

Thu Nov 28 '13 10:36pm Re: Any experience with cc-pV5Z without h-functions for 2nd row elements? Thomas Pijper (401)

Thu Nov 28 '13 11:33pm Re^2: Any experience with cc-pV5Z without h-functions for 2nd row elements? Slawomir Janicki (440)

Fri Nov 29 '13 0:05am Re^3: Any experience with cc-pV5Z without h-functions for 2nd row elements? Thomas Pijper (424)

Fri Nov 29 '13 0:45am Re^4: Any experience with cc-pV5Z without h-functions for 2nd row elements? Alex Granovsky (501)

Thu Nov 28 '13 3:34am Error with SODIIS=.T. Slawomir Janicki (504)

Thu Nov 28 '13 3:37pm Re: Error with SODIIS=.T. Alex Granovsky (456)

Thu Nov 28 '13 7:46pm Re^2: Error with SODIIS=.T. Slawomir Janicki (416)

Sun Nov 24 '13 3:44am Are explicit correlation MP2 methods available in Firefly? Slawomir Janicki (494)

Sun Nov 24 '13 3:07pm Re: Are explicit correlation MP2 methods available in Firefly? Alex Granovsky (524)

Sun Nov 24 '13 3:37am New external libraries with correlation consistent basis set available Slawomir Janicki (610)
Sat Nov 23 '13 6:36pm SCF convergency in UHF-DFT mode Alex Nest (499)

Sat Nov 23 '13 9:23pm Re: SCF convergency in UHF-DFT mode Alex Granovsky (543)

Sun Nov 24 '13 1:56pm Re^2: SCF convergency in UHF-DFT mode Alex Nest (532)

Thu Nov 21 '13 7:19am Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Leira Ruth A. F. (451)

Thu Nov 21 '13 11:09am Re: Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Thomas Pijper (441)

Mon Nov 25 '13 7:30am Re^2: Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Leira Ruth A. F. (426)

Mon Nov 25 '13 11:28am Re^3: Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS Thomas Pijper (543)

Thu Nov 21 '13 1:21am p4_error: semget failed for setnum 0 guilherme (570)

Thu Nov 21 '13 1:15pm Re: p4_error: semget failed for setnum 0 Pedro Silva (539)

Thu Nov 21 '13 3:10pm Re^2: p4_error: semget failed for setnum 0 Alex Granovsky (546)

Fri Nov 22 '13 4:41am Re: p4_error: semget failed for setnum 0 guilherme (528)

Fri Nov 22 '13 2:56pm Re^2: p4_error: semget failed for setnum 0 Pedro Silva (487)

Fri Nov 22 '13 7:03pm Re^3: p4_error: semget failed for setnum 0 guilherme (411)

Fri Nov 22 '13 7:37pm Re^4: p4_error: semget failed for setnum 0 Alex Granovsky (450)
Fri Nov 22 '13 7:44pm Re^4: p4_error: semget failed for setnum 0 guilherme (455)

Fri Nov 22 '13 7:52pm Re^5: p4_error: semget failed for setnum 0 Alex Granovsky (470)

Thu Nov 28 '13 1:56pm Re^6: p4_error: semget failed for setnum 0 guilherme (743)

Thu Nov 28 '13 3:50pm Re^7: p4_error: semget failed for setnum 0 Alex Granovsky (485)

Thu Nov 28 '13 6:57pm Re^8: p4_error: semget failed for setnum 0 guilherme (511)

Thu Nov 14 '13 3:26pm Help regarding and software for building Quantum dots Siddheshwar Chopra (516)

Thu Nov 14 '13 6:08pm Re: Help regarding and software for building Quantum dots Masoud Nahali (587)

Wed Nov 13 '13 6:30pm Firefly documentation update Thomas Pijper (549)
Thu Oct 24 '13 5:36pm New Firefly's external basis set library files available Alex Granovsky (699)

Wed Nov 6 '13 12:50pm Re: New Firefly's external basis set library files available Alexey Nikitin (477)

Thu Nov 7 '13 10:56pm Re^2: New Firefly's external basis set library files available Thomas Pijper (614)

Thu Oct 24 '13 3:32pm Cube output is not being generated Arshad Mehmood (562)

Sat Oct 26 '13 2:30am Re: Cube output is not being generated Alex Granovsky (594)

Tue Oct 22 '13 7:59am IS SCDFT CALCULATION POSSIBLE WITH FIREFLY8? Siddheshwar Chopra (561)

Wed Oct 23 '13 1:12am Re: IS SCDFT CALCULATION POSSIBLE WITH FIREFLY8? Alex Granovsky (632)

Mon Oct 21 '13 9:16am Memory allocation problem of XMCQDPT2 in Firefly8 Panwang Zhou (643)

Wed Oct 23 '13 1:34am Re: Memory allocation problem of XMCQDPT2 in Firefly8 Alex Granovsky (886)

Thu Oct 24 '13 10:08am Re^2: Memory allocation problem of XMCQDPT2 in Firefly8 Panwang Zhou (626)

Sat Oct 19 '13 0:31am Orbital projection after MCSCF and XMCQDPT2 procedure. Loic Joubert-Doriol (642)

Mon Oct 21 '13 0:20am Re: Orbital projection after MCSCF and XMCQDPT2 procedure. Alex Granovsky (566)

Thu Oct 17 '13 5:35pm MEP (mininum energy paths) calculations Antonio Carlos Borin (519)

Mon Oct 21 '13 0:09am Re: MEP (mininum energy paths) calculations Alex Granovsky (520)

Wed Oct 16 '13 0:04am noncollinear spin polarization Masoud Nahali (458)

Wed Oct 16 '13 6:40pm Re: noncollinear spin polarization Alex Granovsky (523)

Fri Oct 11 '13 5:59pm Firefly 8.0.0 and MVAPICH2 Thomas Pijper (552)

Fri Oct 11 '13 11:09pm Re: Firefly 8.0.0 and MVAPICH2 Alex Granovsky (632)

Tue Oct 8 '13 6:04pm Problem in CPCM geometry optimization Arshad Mehmood (529)

Thu Oct 10 '13 5:45pm Re: Problem in CPCM geometry optimization Alex Granovsky (601)

Fri Oct 4 '13 9:38pm conical intersections Antonio Carlos Borin (505)

Fri Oct 4 '13 9:55pm Re: conical intersections Alex Granovsky (579)

Wed Oct 2 '13 3:46pm Firefly documentation updated Thomas Pijper (514)

Thu Oct 3 '13 11:07am Re: Firefly documentation updated lello (452)

Thu Oct 3 '13 12:25pm Re^2: Firefly documentation updated Thomas Pijper (464)

Thu Oct 3 '13 3:14pm Re^3: Firefly documentation updated Alex Granovsky (492)

Thu Oct 3 '13 7:33pm Re^4: Firefly documentation updated lello (466)

Thu Oct 3 '13 8:07pm Re^5: Firefly documentation updated Alex Granovsky (585)

Mon Sep 30 '13 9:44am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Siddheshwar Chopra (611)

Mon Sep 30 '13 4:42pm Re: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Masoud Nahali (534)

Tue Oct 1 '13 7:03am Re^2: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Siddheshwar Chopra (507)

Tue Oct 1 '13 1:42pm Re^3: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!, Siddheshwar Chopra (633)

Sat Sep 28 '13 8:56am State-averaged CIS orbitals lello (541)

Sat Sep 28 '13 5:33pm Re: State-averaged CIS orbitals Alex Granovsky (495)

Mon Sep 30 '13 12:23pm Re^2: State-averaged CIS orbitals lello (450)

Mon Sep 30 '13 9:24pm Re^3: State-averaged CIS orbitals Alex Granovsky (504)

Mon Sep 30 '13 12:42pm Re^2: State-averaged CIS orbitals Thomas Pijper (530)

Mon Sep 30 '13 9:28pm Re^3: State-averaged CIS orbitals Alex Granovsky (536)

Fri Sep 27 '13 7:48pm Error: Fatal spin purity violation! lello (541)

Sat Sep 28 '13 5:11pm Re: Error: Fatal spin purity violation! Alex Granovsky (584)

Mon Sep 30 '13 12:28pm Re^2: Error: Fatal spin purity violation! lello (598)

Wed Jan 1 '14 5:57pm Re^3: Error: Fatal spin purity violation! Alex Granovsky (442)

Thu Jan 9 '14 6:30am Re^4: Error: Fatal spin purity violation! Pavlo Solntsev (447)

Thu Jan 9 '14 3:48pm Re^5: Error: Fatal spin purity violation! Alex Granovsky (422)

Sat Jan 11 '14 5:33am Re^6: Error: Fatal spin purity violation! Pavlo Solntsev (446)

Wed Jan 22 '14 2:10pm Re^7: Error: Fatal spin purity violation! Alex Granovsky (899)

Fri Sep 27 '13 4:29pm how to use parallel run the work aiyixin (529)

Sat Sep 28 '13 5:27pm Re: how to use parallel run the work Alex Granovsky (658)

Fri Sep 27 '13 3:17pm it takes so long, when will it will converge? aiyixin (550)

Sat Sep 28 '13 5:17pm Re: it takes so long, when will it will converge? Alex Granovsky (587)

Thu Sep 26 '13 10:18am geometry optimization for RESP aiyixin (550)

Thu Sep 26 '13 11:08pm Re: geometry optimization for RESP Alex Granovsky (498)

Wed Sep 25 '13 4:35pm conical intersection Antonio Carlos Borin (549)

Wed Sep 25 '13 8:11pm Re: conical intersection Alex Granovsky (625)

Thu Sep 26 '13 5:06pm Re^2: conical intersection Antonio Carlos Borin (619)

Thu Sep 26 '13 9:47pm Re^3: conical intersection Alex Granovsky (552)

Wed Sep 25 '13 4:09am geometry optimization for RESP aiyixin (581)

Wed Sep 25 '13 8:28pm Re: geometry optimization for RESP Alex Granovsky (492)

Mon Sep 23 '13 9:53am BP86 and TDDFT CODE, Fractional Atomic Coordinates Arshad Mehmood (552)

Mon Sep 23 '13 11:42am Re: BP86 and TDDFT CODE, Fractional Atomic Coordinates Thomas Pijper (584)
Mon Sep 23 '13 5:38pm Re: BP86 and TDDFT CODE, Fractional Atomic Coordinates sanya (479)

Fri Sep 27 '13 1:18am Re^2: BP86 and TDDFT CODE, Fractional Atomic Coordinates Jim Kress (509)

Sun Sep 22 '13 7:33pm XMCQDPT2 wavefunction Matthieu Sala (505)

Sun Sep 22 '13 11:35pm Re: XMCQDPT2 wavefunction Alex Granovsky (548)

Sun Sep 22 '13 11:52pm Re^2: XMCQDPT2 wavefunction Matthieu Sala (540)

Fri Sep 20 '13 5:42pm Problem in Geometry optimization Arshad Mehmood (542)

Fri Sep 20 '13 5:44pm Re: Problem in Geometry optimization Arshad Mehmood (515)

Fri Sep 20 '13 5:45pm Re^2: Problem in Geometry optimization Arshad Mehmood (546)

Sat Sep 21 '13 6:54pm Re: Problem in Geometry optimization Thomas Pijper (552)

Sat Sep 21 '13 9:45pm Re^2: Problem in Geometry optimization Alex Granovsky (628)

Sun Sep 15 '13 5:48pm openmpi-1.6.4 and mpich2 Antonio Carlos Borin (599)

Sun Sep 15 '13 5:57pm Re: openmpi-1.6.4 and mpich2 SergeyKrupin (598)
Mon Sep 16 '13 0:40am Re: openmpi-1.6.4 and mpich2 Alex Granovsky (633)

Sat Sep 14 '13 3:52pm AVX, OpenCL, CUDA, FPGA SergeyKrupin (688)

Mon Sep 16 '13 0:32am Re: AVX, OpenCL, CUDA, FPGA Alex Granovsky (819)

Tue Sep 17 '13 12:01pm Re^2: AVX, OpenCL, CUDA, FPGA SergeyKrupin (988)

Sun Sep 22 '13 10:28pm Re^3: AVX, OpenCL, CUDA, FPGA Alex Granovsky (715)

Sat Sep 14 '13 3:08pm firefly8_linux_mpich2 Antonio Carlos Borin (594)

Sat Sep 14 '13 3:47pm Re: firefly8_linux_mpich2 SergeyKrupin (476)
Sat Sep 14 '13 4:13pm Re: firefly8_linux_mpich2 Alex Granovsky (591)

Sun Sep 15 '13 5:43pm Re^2: firefly8_linux_mpich2 Antonio Carlos Borin (612)

Fri Sep 13 '13 8:59pm Yes, actually download links work SergeyKrupin (517)
Fri Sep 13 '13 11:06am Downloads link is not accessible SergeyKrupin (525)

Fri Sep 13 '13 6:00pm Re: Downloads link is not accessible Alex Granovsky (649)

Mon Sep 9 '13 8:09am SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Siddheshwar Chopra (723)

Mon Sep 9 '13 8:27pm Re: SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Alex Granovsky (769)

Tue Sep 10 '13 1:52pm Re^2: SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Siddheshwar Chopra (493)

Tue Sep 10 '13 8:46pm Re^3: SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Alex Granovsky (473)

Wed Sep 11 '13 6:56am Re^4: SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Siddheshwar Chopra (581)

Thu Sep 12 '13 11:59pm Re^5: SAMPLE IS NOT GETTING OPTIMIZED AT ALL... Alex Granovsky (562)

Thu Sep 5 '13 10:38pm Binding energy taherkhani (1178)

Thu Sep 5 '13 11:55pm Re: Binding energy Alex Granovsky (870)

Thu Sep 5 '13 3:43pm New major Firefly version 8.0.0 has been released to the public September 5, 2013 Alex Granovsky (610)

Fri Sep 6 '13 3:35pm Re: New major Firefly version 8.0.0 has been released to the public September 5, 2013 Thomas Pijper (538)

Wed Sep 11 '13 11:35am Re^2: New major Firefly version 8.0.0 has been released to the public September 5, 2013 Yura Vishnevskiy (519)

Wed Sep 11 '13 2:09pm Re^3: New major Firefly version 8.0.0 has been released to the public September 5, 2013 Alex Granovsky (521)

Sat Sep 14 '13 6:17pm New major Firefly version 8.0.0, Mac OS X version Alex Granovsky (527)

Tue Sep 3 '13 11:11pm CUDA Documentation Äîáðîìèð Àíòîíîâ Êàë÷åâñêè (622)

Wed Sep 4 '13 11:32pm Re: CUDA Documentation Thomas (597)

Thu Sep 5 '13 6:29pm Re^2: CUDA Documentation Alex Granovsky (831)

Sun Sep 1 '13 8:38pm scf problem David G. (495)

Mon Sep 2 '13 1:49am Re: scf problem Richard (490)

Mon Sep 2 '13 9:57am Re^2: scf problem David G. (521)

Wed Sep 4 '13 1:39pm Re^3: scf problem David G. (415)

Wed Sep 4 '13 11:43pm Re^4: scf problem Alex Granovsky (501)

Thu Sep 26 '13 7:28pm Re^5: scf problem David G. (484)

Mon Sep 30 '13 12:09pm Re^6: scf problem David G. (503)

Mon Sep 30 '13 9:30pm Re^7: scf problem Alex Granovsky (451)
Mon Oct 21 '13 0:42am Re^7: scf problem Alex Granovsky (514)

Sat Aug 24 '13 11:58am WRONG ECP David G. (504)

Sat Aug 24 '13 1:14pm Re: WRONG ECP Alex Granovsky (500)

Sat Aug 24 '13 3:32pm Re^2: WRONG ECP David G. (562)

Sun Aug 25 '13 10:34am Re^3: WRONG ECP Alex Granovsky (524)

Thu Aug 22 '13 2:51pm Calculation of NBO Charges Amir Nasser Shamkhali (505)

Fri Aug 23 '13 11:03am Re: Calculation of NBO Charges Alex Granovsky (534)

Sat Aug 24 '13 0:45am Re^2: Calculation of NBO Charges Jim Kress (535)

Sat Aug 24 '13 11:07am Re^3: Calculation of NBO Charges Amir Nasser Shamkhali (579)

Sat Aug 24 '13 11:58pm Re^4: Calculation of NBO Charges Jim Kress (632)

Sun Aug 25 '13 9:43am Re^5: Calculation of NBO Charges Alex Granovsky (758)

Sun Aug 18 '13 11:54pm creation of wfn file Amir Nasser Shamkhali (562)

Mon Aug 19 '13 0:38am Re: creation of wfn file Alexey A. Popov (748)

Mon Aug 19 '13 3:03am Re^2: creation of wfn file Amir Nasser Shamkhali (551)

Mon Aug 19 '13 1:43pm Re^3: creation of wfn file Alexey Markin (563)

Mon Aug 19 '13 6:34pm Re^4: creation of wfn file Amir Nasser Shamkhali (602)

Wed Aug 21 '13 7:50am Re^5: creation of wfn file Alexey Markin (605)

Wed Aug 21 '13 2:16pm Re^6: creation of wfn file Alex Granovsky (656)

Thu Aug 15 '13 6:29pm to write the optimized geometry in a separate file Alisher (600)

Sat Aug 17 '13 1:48pm Re: to write the optimized geometry in a separate file Alex Granovsky (623)

Sat Aug 10 '13 6:13pm Plot orbitals Antonio Carlos Borin (571)

Mon Aug 12 '13 3:59am Re: Plot orbitals Alex Granovsky (574)

Mon Aug 12 '13 3:44pm Re^2: Plot orbitals Antonio Carlos Borin (623)

Mon Aug 12 '13 6:38pm Re^3: Plot orbitals Alex Granovsky (553)

Mon Aug 12 '13 7:09pm Re^4: Plot orbitals Antonio Carlos Borin (563)

Mon Aug 12 '13 8:13pm Re^5: Plot orbitals Alex Granovsky (563)

Mon Aug 12 '13 8:38pm Re^6: Plot orbitals Antonio Carlos Borin (563)

Mon Aug 12 '13 8:53pm Re^7: Plot orbitals Alex Granovsky (641)

Mon Aug 12 '13 9:20pm Re^8: Plot orbitals Antonio Carlos Borin (759)

Tue Aug 13 '13 11:29pm Re^9: Plot orbitals Alex Granovsky (548)
Thu Aug 15 '13 3:28pm Re^9: Plot orbitals Antonio Carlos Borin (687)

Wed Aug 7 '13 1:09pm Problem during the $cphf calculation Alexey Markin (646)

Fri Aug 9 '13 1:07am Re: Problem during the $cphf calculation Alex Granovsky (569)

Mon Aug 12 '13 1:36pm Re^2: Problem during the $cphf calculation Alexey Markin (728)

Wed Aug 7 '13 1:45am Workshop on Sustainable Software for Science: Practice and Experiences Alex Granovsky (704)
Tue Aug 6 '13 5:51pm DFT Functionals: what is the one most similar to the M062x? Enrico (794)

Tue Aug 6 '13 7:02pm Re: DFT Functionals: what is the one most similar to the M062x? Thomas (667)

Tue Aug 6 '13 10:32pm Re^2: DFT Functionals: what is the one most similar to the M062x? Enrico (602)

Tue Aug 6 '13 11:28pm Re^3: DFT Functionals: what is the one most similar to the M062x? Alex Granovsky (704)

Thu Jul 18 '13 4:14pm THERE ARE ATOMS LESS THAN 0.100 APART Masoud Nahali (661)

Fri Jul 19 '13 4:57pm Re: THERE ARE ATOMS LESS THAN 0.100 APART Alex Granovsky (715)

Fri Jul 19 '13 5:00pm Re^2: THERE ARE ATOMS LESS THAN 0.100 APART Alex Granovsky (716)

Thu Jul 18 '13 2:56pm HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..?? Siddheshwar Chopra (590)

Fri Jul 19 '13 5:24pm Re: HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..?? Alex Granovsky (610)

Mon Jul 15 '13 1:32pm Fatal error : not enough memory to perform the requested task! Siddheshwar Chopra (619)

Mon Jul 15 '13 2:56pm Re: Fatal error : not enough memory to perform the requested task! Arshad Mehmood (591)

Mon Jul 15 '13 3:30pm Re^2: Fatal error : not enough memory to perform the requested task! Alex Granovsky (623)

Tue Jul 16 '13 8:42am Re^3: Fatal error : not enough memory to perform the requested task! Siddheshwar Chopra (574)

Thu Jul 18 '13 2:45am Re^4: Fatal error : not enough memory to perform the requested task! Solntsev Pasha (578)
Fri Jul 19 '13 5:43pm Re^4: Fatal error : not enough memory to perform the requested task! Alex Granovsky (600)

Sat Jul 13 '13 12:16pm How can i optimize crystal structure. K Chaitanya (558)

Mon Jul 15 '13 3:33pm Re: How can i optimize crystal structure. Alex Granovsky (581)

Mon Jul 15 '13 4:56pm Re^2: How can i optimize crystal structure. K Chaitanya (682)

Tue Jul 9 '13 10:54pm Terminated normally but incomplete output Leira Ruth A. F. (587)

Tue Jul 9 '13 11:04pm Re: Terminated normally but incomplete output Alex Granovsky (675)

Fri Jul 5 '13 10:19am ERROR: BAD DELOCALIZED COORDINATES GENERATED!!! Siddheshwar Chopra (841)

Sat Jul 6 '13 6:49pm Re: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!! Solntsev Pasha (644)

Fri Jul 19 '13 5:50pm Re^2: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!! Alex Granovsky (660)

Wed Jun 26 '13 2:08pm 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (712)

Wed Jun 26 '13 4:32pm Re: 'Abnormal Energy' obtained in MP4 single point energy calculation Pedro Silva (610)

Wed Jun 26 '13 5:33pm Re^2: 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (529)

Wed Jun 26 '13 4:49pm Re: 'Abnormal Energy' obtained in MP4 single point energy calculation Thomas (540)

Wed Jun 26 '13 5:10pm Re^2: 'Abnormal Energy' obtained in MP4 single point energy calculation Thomas (556)

Wed Jun 26 '13 5:45pm Re^3: 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (545)

Wed Jun 26 '13 6:21pm Re^4: 'Abnormal Energy' obtained in MP4 single point energy calculation Thomas (516)
Thu Jun 27 '13 1:03am Re^4: 'Abnormal Energy' obtained in MP4 single point energy calculation Jim Kress (523)

Thu Jun 27 '13 1:29pm Re^5: 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (474)

Thu Jun 27 '13 12:08pm Re^4: 'Abnormal Energy' obtained in MP4 single point energy calculation Thomas (501)

Thu Jun 27 '13 1:40pm Re^5: 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (505)
Fri Jun 28 '13 8:20am Re^5: 'Abnormal Energy' obtained in MP4 single point energy calculation Alex Granovsky (601)

Fri Jun 28 '13 10:13am Re^6: 'Abnormal Energy' obtained in MP4 single point energy calculation Thomas (519)

Fri Jun 28 '13 11:04am Re^7: 'Abnormal Energy' obtained in MP4 single point energy calculation Alex Granovsky (558)

Sat Jun 29 '13 5:10pm Re^8: 'Abnormal Energy' obtained in MP4 single point energy calculation Xaiza (544)

Fri Jul 19 '13 5:54pm Re^9: 'Abnormal Energy' obtained in MP4 single point energy calculation Alex Granovsky (507)

Wed Jun 26 '13 11:25am How to calculate thermodynamical variables w.r.t. External Magnetic field variation?? Siddheshwar Chopra (551)

Fri Jun 28 '13 7:17am Re: How to calculate thermodynamical variables w.r.t. External Magnetic field variation?? Alex Granovsky (597)

Mon Jun 24 '13 2:15pm How to Calculate magnetic properties using Firefly Manoj Kumar Sharma (594)

Fri Jun 28 '13 7:19am Re: How to Calculate magnetic properties using Firefly Alex Granovsky (528)

Sun Jun 23 '13 2:24am Updated Firefly v. 8.0.0 binaries Alex Granovsky (634)
Sat Jun 22 '13 12:02pm CALCULATIONS in SOLUTION model cielP (560)

Sun Jun 23 '13 2:13am Re: CALCULATIONS in SOLUTION model Alex Granovsky (577)

Sun Jun 23 '13 7:18am Re^2: CALCULATIONS in SOLUTION model cielP (567)

Mon Jun 24 '13 0:01am Re^3: CALCULATIONS in SOLUTION model Alex Granovsky (679)

Mon Jun 17 '13 12:20pm Transition dipole moment between excited states Corentin Poidevin (642)

Tue Jun 18 '13 7:47pm Re: Transition dipole moment between excited states Alex Granovsky (577)

Wed Jun 19 '13 11:54am Re^2: Transition dipole moment between excited states Corentin Poidevin (616)

Sat Jun 22 '13 6:15am Re^3: Transition dipole moment between excited states Alex Granovsky (1079)

Sat Jun 15 '13 7:29am An inquiry about GDIIS Leira Ruth A. F. (628)

Sat Jun 15 '13 12:55pm Re: An inquiry about GDIIS Thomas (536)

Sat Jun 15 '13 6:02pm Re^2: An inquiry about GDIIS Leira Ruth A. F. (522)

Sat Jun 15 '13 10:54pm Re^3: An inquiry about GDIIS Pedro Silva (519)

Sun Jun 16 '13 3:42pm Re^4: An inquiry about GDIIS Thomas (491)

Mon Jun 17 '13 3:02am Re^5: An inquiry about GDIIS Leira Ruth A. F. (481)

Tue Jun 18 '13 7:39pm Re^6: An inquiry about GDIIS Alex Granovsky (565)
Fri Jul 19 '13 6:43pm Re^6: An inquiry about GDIIS Alex Granovsky (537)

Fri Jun 14 '13 11:00am Can we calculate Frequency dependent dielectric constant of any sample? Siddheshwar Chopra (522)

Tue Jun 18 '13 8:02pm Re: Can we calculate Frequency dependent dielectric constant of any sample? Alex Granovsky (565)

Wed Jun 19 '13 2:24pm Re^2: Can we calculate Frequency dependent dielectric constant of any sample? Siddheshwar Chopra (538)

Sat Jun 22 '13 6:09am Re^3: Can we calculate Frequency dependent dielectric constant of any sample? Alex Granovsky (589)

Sat Jun 22 '13 10:27am Re^4: Can we calculate Frequency dependent dielectric constant of any sample? Siddheshwar Chopra (493)

Sun Jun 23 '13 2:07am Re^5: Can we calculate Frequency dependent dielectric constant of any sample? Alex Granovsky (647)

Thu Jun 6 '13 11:24pm Very time consuming job with 8 cores +HTT Fumihito Mohri (678)

Fri Jun 7 '13 0:45am Re: Very time consuming job with 8 cores +HTT Alex Granovsky (610)

Fri Jun 7 '13 1:39pm Re^2: Very time consuming job with 8 cores +HTT Fumihito Mohri (651)

Sat Jun 8 '13 9:49pm Re^3: Very time consuming job with 8 cores +HTT Alex Granovsky (598)

Thu Jun 27 '13 5:48pm Re^4: Very time consuming job with 8 cores +HTT Fumihito Mohri (555)

Fri Jul 19 '13 6:57pm Re^5: Very time consuming job with 8 cores +HTT Alex Granovsky (545)

Thu Jun 6 '13 3:18pm IRC FORWRD Problem Yura Vishnevskiy (574)

Thu Jun 6 '13 3:36pm Re: IRC FORWRD Problem Alex Granovsky (586)

Thu Jun 6 '13 3:47pm Re^2: IRC FORWRD Problem Yura Vishnevskiy (641)

Fri May 31 '13 8:14pm How to locate the density of states information in o/p file?? Siddheshwar Chopra (601)

Mon Jun 3 '13 0:06am Re: How to locate the density of states information in o/p file?? Alex Granovsky (634)

Fri May 31 '13 8:09pm Is there a single command to run HESSIAN+RAMAN? Siddheshwar Chopra (600)

Sun Jun 2 '13 9:42pm Re: Is there a single command to run HESSIAN+RAMAN? Alex Granovsky (648)

Mon May 27 '13 10:31pm Output of the gradients during CI optimization Julia Endicott (602)

Tue May 28 '13 1:00am Re: Output of the gradients during CI optimization Alex Granovsky (526)

Tue May 28 '13 4:14pm Re^2: Output of the gradients during CI optimization Julia Endicott (811)

Tue May 28 '13 6:13pm Re^3: Output of the gradients during CI optimization Alex Granovsky (572)

Mon May 27 '13 10:25pm MCSCF + PCM lello (670)

Tue May 28 '13 1:18am Re: MCSCF + PCM Alex Granovsky (626)

Tue May 28 '13 8:54am Re^2: MCSCF + PCM lello (619)

Tue May 28 '13 6:36pm Re^3: MCSCF + PCM Alex Granovsky (637)

Tue May 28 '13 8:08pm Re^4: MCSCF + PCM lello (633)

Tue May 28 '13 9:21pm Re^5: MCSCF + PCM Alex Granovsky (561)

Mon May 27 '13 9:07pm Write all virtual orbitals to PUNCH file for MCSCF calculation Julia Endicott (604)

Mon May 27 '13 10:23pm Re: Write all virtual orbitals to PUNCH file for MCSCF calculation lello (584)

Tue May 28 '13 0:05am Re^2: Write all virtual orbitals to PUNCH file for MCSCF calculation Julia Endicott (532)

Tue May 28 '13 1:03am Re^3: Write all virtual orbitals to PUNCH file for MCSCF calculation Alex Granovsky (522)

Mon May 27 '13 2:26am SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (587)

Mon May 27 '13 5:03am Re: SCF cannot converge for B3LYP optimization of CoO cluster Masoud Nahali (547)

Mon May 27 '13 12:23pm Re^2: SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (587)

Tue May 28 '13 1:27am Re^3: SCF cannot converge for B3LYP optimization of CoO cluster Alex Granovsky (537)

Sat Jun 1 '13 2:23am Re^4: SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (518)

Sat Jun 1 '13 2:20am Re^2: SCF cannot converge for B3LYP optimization of CoO cluster Jia Huo (505)

Mon Jun 3 '13 0:12am Re^3: SCF cannot converge for B3LYP optimization of CoO cluster Alex Granovsky (800)

Fri May 24 '13 0:52am How to check atom sp-character from output file Leira Ruth A. F. (585)

Sat May 25 '13 0:02am Re: How to check atom sp-character from output file Luca Maidich (589)

Sat May 25 '13 7:30am Re^2: How to check atom sp-character from output file Leira Ruth A. F. (562)

Sat May 25 '13 8:34pm Re^2: How to check atom sp-character from output file Luca Maidich (508)

Sat May 25 '13 9:54pm Re^3: How to check atom sp-character from output file Leira Ruth A. F. (571)

Sun May 26 '13 10:45am Re^4: How to check atom sp-character from output file Luca Maidich (515)

Mon May 27 '13 3:22am Re^5: How to check atom sp-character from output file Leira Ruth A. F. (510)

Mon May 27 '13 10:53am Re^6: How to check atom sp-character from output file Luca Maidich (517)

Mon May 27 '13 4:57pm Re^7: How to check atom sp-character from output file Leira Ruth A. F. (538)

Tue May 28 '13 2:02am Re^8: How to check atom sp-character from output file Alex Granovsky (589)

Tue May 21 '13 10:09am Windows 7 is hibernating when FIREFLY is running.... Siddheshwar Chopra (572)

Wed May 22 '13 1:33pm Re: Windows 7 is hibernating when FIREFLY is running.... Siddheshwar Chopra (581)

Wed May 22 '13 10:59pm Re^2: Windows 7 is hibernating when FIREFLY is running.... Alex Granovsky (619)

Mon May 20 '13 1:35pm Updated Firefly v. 8.0.0 binaries Alex Granovsky (625)

Sat May 25 '13 10:15pm Re: Updated Firefly v. 8.0.0 binaries lello (580)

Tue May 28 '13 1:31am Re^2: Updated Firefly v. 8.0.0 binaries Alex Granovsky (591)

Fri May 17 '13 5:29pm AIMPAC problem (Firefly 8.0.0 RC, April 10, 2013) Anton Cherkasov (634)

Fri May 17 '13 8:21pm Re: AIMPAC problem (Firefly 8.0.0 RC, April 10, 2013) Alex Granovsky (884)

Fri May 17 '13 4:15pm orbital selection for active space. natural orbitals and cityp=aldet/guga Solntsev Pasha (640)

Mon May 20 '13 1:29am Re: orbital selection for active space. natural orbitals and cityp=aldet/guga Alex Granovsky (595)

Tue May 21 '13 6:01pm Re^2: orbital selection for active space. natural orbitals and cityp=aldet/guga Solntsev Pasha (608)

Thu May 23 '13 0:30am Re^3: orbital selection for active space. natural orbitals and cityp=aldet/guga Alex Granovsky (646)

Wed May 15 '13 10:55pm Problems with SA-MCSCF Geometry optimization lello (526)

Wed May 15 '13 11:31pm Re: Problems with SA-MCSCF Geometry optimization Alex Granovsky (570)

Thu May 16 '13 8:56am Re^2: Problems with SA-MCSCF Geometry optimization lello (601)

Thu May 16 '13 11:02am Re^3: Problems with SA-MCSCF Geometry optimization lello (614)
Mon May 20 '13 1:40pm Re^3: Problems with SA-MCSCF Geometry optimization Alex Granovsky (543)

Mon May 20 '13 2:13pm Re^4: Problems with SA-MCSCF Geometry optimization lello (474)

Mon May 20 '13 2:25pm Re^5: Problems with SA-MCSCF Geometry optimization Alex Granovsky (536)

Mon May 20 '13 2:59pm Re^6: Problems with SA-MCSCF Geometry optimization lello (536)

Mon May 20 '13 3:14pm Re^7: Problems with SA-MCSCF Geometry optimization Alex Granovsky (525)

Fri May 24 '13 10:51am Re^8: Problems with SA-MCSCF Geometry optimization lello (504)
Fri May 24 '13 11:12am Re^8: Problems with SA-MCSCF Geometry optimization lello (461)
Fri May 24 '13 11:19am Output (second section) lello (410)
Sat May 25 '13 10:14pm Re^8: Problems with SA-MCSCF Geometry optimization lello (481)

Tue May 28 '13 1:34am Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (506)
Tue May 28 '13 5:39pm Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (467)
Tue May 28 '13 8:17pm Re^9: Problems with SA-MCSCF Geometry optimization lello (517)
Wed May 29 '13 1:53am Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (562)
Wed May 29 '13 10:37am Re^9: Problems with SA-MCSCF Geometry optimization lello (573)
Wed May 29 '13 2:36pm Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (552)
Wed May 29 '13 6:04pm Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (571)
Thu May 30 '13 10:40am Re^9: Problems with SA-MCSCF Geometry optimization lello (549)
Thu Jun 20 '13 3:58pm Re^9: Problems with SA-MCSCF Geometry optimization lello (472)
Sat Jun 22 '13 6:04am Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (490)
Sun Jun 23 '13 2:52am Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (556)
Fri Jun 28 '13 10:32am Re^9: Problems with SA-MCSCF Geometry optimization lello (526)
Fri Jul 19 '13 7:08pm Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (563)
Sun Aug 25 '13 5:32pm Re^9: Problems with SA-MCSCF Geometry optimization lello (390)
Sat Aug 31 '13 6:52pm Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (471)
Tue Sep 3 '13 10:51am Re^9: Problems with SA-MCSCF Geometry optimization lello (549)
Fri Sep 13 '13 0:02am Re^9: Problems with SA-MCSCF Geometry optimization Alex Granovsky (414)

Wed May 15 '13 5:05pm ISPIN filter for doublet states lello (609)

Wed May 15 '13 9:47pm Re: ISPIN filter for doublet states Alex Granovsky (591)

Wed May 15 '13 12:04pm Can we restart an improperly shut down calculation??? Siddheshwar Chopra (551)

Wed May 15 '13 9:55pm Re: Can we restart an improperly shut down calculation??? Alex Granovsky (559)

Thu May 16 '13 11:53am Re^2: Can we restart an improperly shut down calculation??? Siddheshwar Chopra (538)

Mon May 20 '13 2:20am Re^3: Can we restart an improperly shut down calculation??? Alex Granovsky (470)

Mon May 20 '13 6:25pm Re^4: Can we restart an improperly shut down calculation??? Alex Granovsky (517)

Mon May 20 '13 6:32pm Re^5: Can we restart an improperly shut down calculation??? Alex Granovsky (576)

Tue May 21 '13 9:17am Re^6: Can we restart an improperly shut down calculation??? Siddheshwar Chopra (532)

Thu May 23 '13 0:18am Re^7: Can we restart an improperly shut down calculation??? Alex Granovsky (852)

Tue May 14 '13 2:51pm Punch virtual orbitals when RUNTYPE=OPTIMIZE lello (599)

Wed May 15 '13 3:03pm Re: Punch virtual orbitals when RUNTYPE=OPTIMIZE lello (652)

Wed May 8 '13 11:50am Discontinuous energy curve from XMCQDPT2 results Panwang Zhou (643)

Thu May 9 '13 3:06am Re: Discontinuous energy curve from XMCQDPT2 results Alex Granovsky (595)

Thu May 9 '13 6:16am Re^2: Discontinuous energy curve from XMCQDPT2 results Panwang Zhou (592)

Fri May 10 '13 5:28pm Re^3: Discontinuous energy curve from XMCQDPT2 results sanya (551)
Fri May 10 '13 8:22pm Re^3: Discontinuous energy curve from XMCQDPT2 results Alex Granovsky (610)

Wed May 8 '13 2:54am pbs file for a workstation ! Masoud Nahali (655)

Fri May 10 '13 9:06pm Re: pbs file for a workstation ! Alex Granovsky (751)

Sat May 11 '13 4:49pm Re^2: pbs file for a workstation ! Masoud Nahali (741)

Thu May 2 '13 9:16pm What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Siddheshwar Chopra (678)

Mon May 13 '13 7:59am Re: What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Siddheshwar Chopra (559)

Wed May 15 '13 11:12pm Re^2: What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Alex Granovsky (604)

Thu May 16 '13 7:07pm Re^3: What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Siddheshwar Chopra (583)

Thu May 23 '13 3:11pm Re^4: What properties can be extracted from TEMPERATURE dependent thermodynamical properties??? Alexey A. Popov (597)

Thu May 2 '13 3:13pm How to go about the ODD number of electron configuration? Siddheshwar Chopra (640)

Sun May 5 '13 7:54am Re: How to go about the ODD number of electron configuration? Farid (615)

Mon May 6 '13 6:08pm Re^2: How to go about the ODD number of electron configuration? Siddheshwar Chopra (463)

Fri May 10 '13 10:07pm Re^3: How to go about the ODD number of electron configuration? Alex Granovsky (929)

Mon Apr 22 '13 4:31pm MP4(STDQ) with CUDA Ivan Fedyanin (625)

Sat Apr 27 '13 6:56pm Re: MP4(SDTQ) with CUDA Alex Granovsky (723)

Sun Apr 21 '13 9:56pm Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (661)

Mon Apr 22 '13 2:55pm Re: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Thomas (807)

Mon Apr 22 '13 4:32pm Re^2: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (624)

Mon Apr 22 '13 9:44pm Re^3: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Thomas (570)

Sat Apr 27 '13 2:11am Re^4: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Masoud Nahali (599)

Sat Apr 27 '13 7:25pm Re^3: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Alex Granovsky (620)

Thu May 2 '13 3:15pm Re^4: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (631)

Fri May 10 '13 10:16pm Re^5: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Alex Granovsky (550)

Fri Jun 14 '13 7:45pm Re^6: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (561)

Sat Jun 15 '13 12:51pm Re^7: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Thomas (570)

Mon Jun 17 '13 9:05am Re^8: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (715)

Mon Jun 17 '13 12:59pm Re^9: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Thomas (696)
Tue Jun 18 '13 8:34am Re^9: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (789)
Tue Jun 18 '13 4:08pm Re^9: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Thomas (1514)
Thu Jun 20 '13 9:49am Re^9: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (785)
Thu Jun 20 '13 11:26am Re^9: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Thomas (561)

Wed Feb 12 '14 8:07am Re^2: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (350)

Wed Feb 12 '14 3:33pm Re^3: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Siddheshwar Chopra (373)

Thu Feb 13 '14 0:02am Re^4: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Thomas Pijper (440)

Thu Feb 13 '14 0:27am Re^5: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY??? Alex Granovsky (486)

Sat Apr 20 '13 9:34pm HOMO-LUMO GAP CALCULATION DOUBT.... Siddheshwar Chopra (747)

Sun Apr 21 '13 3:01pm Re: HOMO-LUMO GAP CALCULATION DOUBT.... Thomas (684)

Sun Apr 21 '13 9:53pm Re^2: HOMO-LUMO GAP CALCULATION DOUBT.... Siddheshwar Chopra (801)

Mon Apr 22 '13 2:45pm Re^3: HOMO-LUMO GAP CALCULATION DOUBT.... Thomas (854)

Mon Apr 22 '13 4:28pm Re^4: HOMO-LUMO GAP CALCULATION DOUBT.... Siddheshwar Chopra (677)

Tue Apr 16 '13 7:02pm geometry optimization of the first excited state of the CH2NH2 free radical Patrick SK Pang (676)

Tue Apr 16 '13 9:38pm Re: geometry optimization of the first excited state of the CH2NH2 free radical Alex Granovsky (723)

Wed Apr 17 '13 7:10pm Re^2: geometry optimization of the first excited state of the CH2NH2 free radical Patrick SK Pang (565)

Wed Apr 17 '13 7:20pm Re^3: geometry optimization of the first excited state of the CH2NH2 free radical Alex Granovsky (726)

Thu Apr 18 '13 9:14am Re^4: geometry optimization of the first excited state of the CH2NH2 free radical Patrick SK Pang (486)

Thu Apr 18 '13 10:19am Re^5: geometry optimization of the first excited state of the CH2NH2 free radical Alex Granovsky (513)

Thu Apr 18 '13 4:15pm Re^6: geometry optimization of the first excited state of the CH2NH2 free radical Patrick SK Pang (560)

Thu Apr 18 '13 4:56pm Re^7: geometry optimization of the first excited state of the CH2NH2 free radical Alex Granovsky (543)

Mon Apr 15 '13 4:18pm Initializing global P2P interface... init 3 failed Anton Cherkasov (699)

Mon Apr 15 '13 4:28pm Re: Initializing global P2P interface... init 3 failed Anton Cherkasov (650)

Tue Apr 16 '13 3:40pm Re^2: Initializing global P2P interface... init 3 failed Anton Cherkasov (492)

Tue Apr 16 '13 9:41pm Re^3: Initializing global P2P interface... init 3 failed Alex Granovsky (542)
Wed Apr 17 '13 3:22pm Re^3: Initializing global P2P interface... init 3 failed Alex Granovsky (573)

Fri May 17 '13 5:31pm Re^4: Initializing global P2P interface... init 3 failed Anton Cherkasov (644)

Sat Apr 13 '13 11:02am CIS / spin multiplicity of ground state not equal to 1 Patrick SK Pang (679)

Sat Apr 13 '13 3:53pm Re: CIS / spin multiplicity of ground state not equal to 1 Alex Granovsky (544)

Sat Apr 13 '13 8:24pm Re^2: CIS / spin multiplicity of ground state not equal to 1 Patrick SK Pang (545)

Tue Apr 16 '13 9:43pm Re^3: CIS / spin multiplicity of ground state not equal to 1 Alex Granovsky (623)

Thu Apr 11 '13 4:03pm PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Patrick SK Pang (497)

Sat Apr 13 '13 3:51pm Re: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Alex Granovsky (409)
Sat Apr 13 '13 4:16pm Re: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Alex Granovsky (527)

Sat Apr 13 '13 8:25pm Re^2: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Patrick SK Pang (505)

Sun Apr 14 '13 9:47pm Re^3: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Thomas (555)

Mon Apr 15 '13 7:28pm Re^4: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Patrick SK Pang (565)

Wed Apr 17 '13 3:48pm Re^5: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES Alex Granovsky (726)

Mon Apr 8 '13 11:05pm Some problems with Windows HPC 2008 Cluster (MSMPI) Roman Kroik (845)

Tue Apr 9 '13 0:44am Re: Some problems with Windows HPC 2008 Cluster (MSMPI) Roman Kroik (541)
Tue Apr 9 '13 2:38pm Re: Some problems with Windows HPC 2008 Cluster (MSMPI) Roman Kroik (542)

Wed Apr 10 '13 1:02pm Re^2: Some problems with Windows HPC 2008 Cluster (MSMPI) Alex Granovsky (709)

Sun Mar 31 '13 6:46pm Problem with SCF after couple steps of geometry optimization Solntsev Pasha (631)

Tue Apr 2 '13 1:43am Re: Problem with SCF after couple steps of geometry optimization Solntsev Pasha (531)
Tue Apr 2 '13 3:15am Re: Problem with SCF after couple steps of geometry optimization Alex Granovsky (505)

Tue Apr 2 '13 4:43am Re^2: Problem with SCF after couple steps of geometry optimization Solntsev Pasha (701)

Thu Mar 28 '13 4:06pm Freezing of torsion and out-of-plane angles. Khimich (588)

Fri Mar 29 '13 1:46am Re: Freezing of torsion and out-of-plane angles. Alex Granovsky (582)

Fri Mar 29 '13 2:16pm Re^2: Freezing of torsion and out-of-plane angles. Khimich (579)

Fri Mar 29 '13 7:42pm Re^3: Freezing of torsion and out-of-plane angles. Alex Granovsky (575)

Wed Mar 27 '13 7:05pm Excited state CASSCF dipole moments Matthieu Sala (595)

Thu Mar 28 '13 2:50am Re: Excited state CASSCF dipole moments Alex Granovsky (631)

Thu Mar 28 '13 1:07pm Re^2: Excited state CASSCF dipole moments Matthieu Sala (738)

Tue Apr 2 '13 3:52am Re^3: Excited state CASSCF dipole moments Alex Granovsky (631)

Tue Apr 2 '13 5:29am Re^4: Excited state CASSCF dipole moments Alex Granovsky (729)

Thu Apr 11 '13 11:29am Re^5: Excited state CASSCF dipole moments Matthieu Sala (1232)

Wed Mar 27 '13 3:37pm Firefly 8 Antonio Carlos Borin (803)

Thu Mar 28 '13 0:09am Re: Firefly 8 Luca Maidich (594)

Thu Mar 28 '13 2:29am Re^2: Firefly 8 Antonio Carlos Borin (708)

Thu Mar 28 '13 11:14am Re^3: Firefly 8 Luca Maidich (557)

Thu Mar 28 '13 6:19pm Re^4: Firefly 8 Antonio Carlos Borin (624)

Thu Mar 28 '13 9:39pm Re^5: Firefly 8 Luca Maidich (537)

Thu Mar 28 '13 11:40pm Re^6: Firefly 8 Antonio Carlos Borin (532)

Sun Mar 31 '13 4:45am Re^7: Firefly 8 Alex Granovsky (560)

Mon Apr 1 '13 5:01pm Re^8: Firefly 8 Antonio Carlos Borin (676)

Tue Apr 2 '13 3:08am Re^9: Firefly 8 Alex Granovsky (534)
Tue Apr 2 '13 9:09pm Re^9: Firefly 8 Antonio Carlos Borin (594)
Wed Apr 10 '13 3:26pm Re^9: Firefly 8 Alex Granovsky (693)

Tue Mar 26 '13 4:02pm "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Roman Kroik (597)

Tue Mar 26 '13 6:55pm Re: "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Thomas (593)

Tue Mar 26 '13 7:19pm Re^2: "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Roman Kroik (598)

Tue Mar 26 '13 11:33pm Re^3: "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Thomas (581)

Thu Mar 28 '13 2:28am Re^4: "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Alex Granovsky (735)

Tue Mar 26 '13 7:21pm Re^2: "Fatal error in MEMCI" while starting (16,16) or larger AS in CASSCF Roman Kroik (588)

Mon Mar 25 '13 1:42pm Bug under OS Windows Server 2012 Vyacheslav (708)

Thu Mar 28 '13 2:31am Re: Bug under OS Windows Server 2012 Alex Granovsky (614)

Wed Mar 13 '13 5:49pm Inconsistency in MP2 output? Pedro Silva (601)

Wed Mar 13 '13 11:23pm Re: Inconsistency in MP2 output? Alex Granovsky (583)

Thu Mar 14 '13 0:05am Re^2: Inconsistency in MP2 output? Pedro Silva (529)

Thu Mar 14 '13 3:42am Re^3: Inconsistency in MP2 output? Alex Granovsky (553)

Wed Mar 13 '13 5:00pm The 80 char per line limit Joao Rosa (534)

Thu Mar 14 '13 3:45am Re: The 80 char per line limit Alex Granovsky (535)

Thu Mar 14 '13 4:00pm Re^2: The 80 char per line limit Joao Rosa (600)

Wed Mar 13 '13 12:10pm Firefly's parallel calculation: can't get fully CPU load Alexey (597)

Wed Mar 13 '13 11:30pm Re: Firefly's parallel calculation: can't get fully CPU load Alex Granovsky (644)

Mon Mar 18 '13 2:40pm Re^2: Firefly's parallel calculation: can't get fully CPU load Alexey (631)

Thu Mar 21 '13 10:23pm Re^3: Firefly's parallel calculation: can't get fully CPU load Alex Granovsky (769)

Mon Mar 25 '13 10:36am Re^4: Firefly's parallel calculation: can't get fully CPU load Alexey (568)
Sat Mar 30 '13 11:05am Re^4: Firefly's parallel calculation: can't get fully CPU load Alexey (474)

Sun Mar 31 '13 4:07am Re^5: Firefly's parallel calculation: can't get fully CPU load Alex Granovsky (586)

Tue Mar 12 '13 5:54pm visualisation molecular orbitals calculated by pm3 romm (641)

Thu Mar 14 '13 3:24am Re: visualisation molecular orbitals calculated by pm3 Alex Granovsky (1047)

Fri Mar 8 '13 1:12am XMCQDPT2 and MRMP2 for ground state calculations Thomas (709)

Sat Mar 9 '13 0:29am Re: XMCQDPT2 and MRMP2 for ground state calculations Alex Granovsky (720)

Sat Mar 9 '13 4:15pm Re^2: XMCQDPT2 and MRMP2 for ground state calculations Thomas (1061)

Wed Mar 6 '13 1:00am Firefly on many nodes using MPI Ilia Solov'yov (596)

Wed Mar 6 '13 6:32pm Re: Firefly on many nodes using MPI Alex Granovsky (537)

Fri Mar 8 '13 7:45pm Re^2: Firefly on many nodes using MPI Ilia Solov'yov (557)

Fri Mar 8 '13 11:20pm Re^3: Firefly on many nodes using MPI Alex Granovsky (592)

Sat Mar 2 '13 3:23pm Averaging states of different symmetries in the same run Antonio Carlos Borin (756)

Mon Mar 4 '13 11:26pm Re: Averaging states of different symmetries in the same run sanya (647)

Tue Mar 5 '13 1:01am Re^2: Averaging states of different symmetries in the same run Solntsev Pasha (758)

Tue Mar 5 '13 10:43am Re^3: Averaging states of different symmetries in the same run Thomas (670)

Wed Mar 6 '13 0:17am Re^4: Averaging states of different symmetries in the same run Alex Granovsky (1024)

Wed Mar 6 '13 3:17pm Re^5: Averaging states of different symmetries in the same run Antonio Carlos Borin (476)

Thu Feb 28 '13 11:56pm Some news concerning release of Firefly v. 8.0.0 Alex Granovsky (675)

Sat Mar 2 '13 8:00pm Re: Some news concerning release of Firefly v. 8.0.0 Bernhard Dick (577)

Tue Feb 26 '13 10:21pm Excited states of different symmetries in the same input Antonio Carlos Borin (583)

Wed Feb 27 '13 2:32am Re: Excited states of different symmetries in the same input Antonio Carlos Borin (560)

Wed Feb 27 '13 5:43pm Re^2: Excited states of different symmetries in the same input Solntsev Pasha (469)
Sat Mar 2 '13 2:06am Re^2: Excited states of different symmetries in the same input Alex Granovsky (438)
Sat Mar 2 '13 8:20pm Re^2: Excited states of different symmetries in the same input Bernhard Dick (546)

Fri Feb 22 '13 2:52pm Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Siddheshwar Chopra (535)

Fri Feb 22 '13 8:54pm Re: Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Solntsev Pasha (567)

Tue Feb 26 '13 10:10am Re^2: Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Siddheshwar Chopra (587)

Fri Mar 1 '13 3:56am Re^3: Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Solntsev Pasha (536)

Fri Mar 1 '13 1:19pm Re^4: Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Siddheshwar Chopra (544)

Fri Mar 1 '13 6:10pm Re^5: Is it possible to get HOMO-LUMO gap for a set of Temperature changes?? Solntsev Pasha (571)

Thu Feb 21 '13 3:27pm spherical , spherical basis sets Antonio Carlos Borin (583)

Thu Feb 21 '13 6:29pm Re: spherical , spherical basis sets Alex Granovsky (606)

Thu Feb 21 '13 7:19pm Re^2: spherical , spherical basis sets Antonio Carlos Borin (648)

Mon Feb 18 '13 4:01pm Wrong excitation energies at MCSCF and XMCQDPT levels Antonio Carlos Borin (695)

Mon Feb 18 '13 7:49pm Re: Wrong excitation energies at MCSCF and XMCQDPT levels Alex Granovsky (618)

Thu Feb 14 '13 4:56pm An error with Firfly8-TDDFT Fumihito Mohri (686)

Thu Feb 14 '13 6:54pm Re: An error with Firfly8-TDDFT Luca Maidich (615)

Thu Feb 7 '13 3:22pm Absolutely turn off SCF to compute potential on CUBE from electrons which wavefunctions specified in MOREAD section Alex Nest (559)

Thu Feb 7 '13 4:12pm Re: Absolutely turn off SCF to compute potential on CUBE from electrons which wavefunctions specified in MOREAD section Alex Granovsky (547)

Thu Feb 7 '13 12:58pm Can we perform SIMULATED ANNEALING IN FIREFLY8??? Siddheshwar Chopra (568)

Thu Feb 7 '13 9:01pm Re: Can we perform SIMULATED ANNEALING IN FIREFLY8??? Alex Granovsky (583)

Wed Feb 6 '13 10:56am How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (603)

Wed Feb 6 '13 11:36am Re: How to get rid of Imaginary Frequencies..... Thomas (600)

Thu Feb 7 '13 6:54am Re^2: How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (596)

Thu Feb 7 '13 11:58am Re^3: How to get rid of Imaginary Frequencies..... Thomas (612)

Thu Feb 7 '13 12:54pm Re^4: How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (592)

Thu Feb 7 '13 2:53pm Re^5: How to get rid of Imaginary Frequencies..... Thomas (743)

Thu Feb 7 '13 5:43pm Re^6: How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (557)

Thu Feb 7 '13 6:36pm Re^7: How to get rid of Imaginary Frequencies..... Thomas (714)

Fri Feb 8 '13 12:01pm Re^8: How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (520)

Fri Feb 8 '13 12:29pm Re^9: How to get rid of Imaginary Frequencies..... Thomas (558)
Sat Feb 16 '13 9:14am Re^9: How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (630)
Mon Feb 18 '13 1:04pm Re^9: How to get rid of Imaginary Frequencies..... Thomas (630)
Tue Feb 19 '13 7:57am Re^9: How to get rid of Imaginary Frequencies..... Siddheshwar Chopra (729)
Tue Feb 19 '13 11:27am Re^9: How to get rid of Imaginary Frequencies..... Thomas (531)

Wed Feb 6 '13 10:48am two or more basis sets in calculation Patrick SK Pang (566)

Wed Feb 6 '13 9:40pm Re: two or more basis sets in calculation Masoud Nahali (552)
Thu Feb 21 '13 2:28am Re: two or more basis sets in calculation Alex Granovsky (647)

Mon Feb 4 '13 12:41pm Is there a Simple way to know HOMO-LUMO gap? Siddheshwar Chopra (711)

Mon Feb 4 '13 10:15pm Re: Is there a Simple way to know HOMO-LUMO gap? Masoud Nahali (613)
Mon Feb 4 '13 11:38pm Re: Is there a Simple way to know HOMO-LUMO gap? Alexei Popov (643)

Tue Feb 5 '13 7:10am Re^2: Is there a Simple way to know HOMO-LUMO gap? Siddheshwar Chopra (564)

Tue Feb 5 '13 9:02am Re^3: Is there a Simple way to know HOMO-LUMO gap? Solntsev Pasha (1490)

Tue Feb 5 '13 12:05pm Re^4: Is there a Simple way to know HOMO-LUMO gap? Siddheshwar Chopra (629)

Fri Aug 16 '13 10:02pm Re^2: Is there a Simple way to know HOMO-LUMO gap? Leira Ruth A. F. (414)

Mon Feb 4 '13 1:11am generating charge density maps in TDDFT Jonas Baltrusaitis (585)

Mon Feb 4 '13 2:44pm Re: generating charge density maps in TDDFT Alex Granovsky (633)

Sun Feb 3 '13 1:18am PC-GAMESS to Generate *47 files Franklin Chen (647)

Sun Feb 3 '13 1:33am Re: PC-GAMESS to Generate *47 files Alex Granovsky (559)

Sat Feb 2 '13 3:48am CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0 Jia Huo (568)

Sat Feb 2 '13 4:18am Re: CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0 Masoud Nahali (522)
Thu Feb 21 '13 7:17pm Re: CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0 Alex Granovsky (518)

Mon Mar 11 '13 1:03pm Re^2: CPU utilization and possibility of running MP2 optimization for larger system using FF 8.0 Jia Huo (724)

Wed Jan 30 '13 7:27pm Firefly on Amazon EC2 with StarCluster SashaS (546)

Wed Jan 30 '13 11:25pm Re: Firefly on Amazon EC2 with StarCluster Alex Granovsky (579)

Wed Jan 30 '13 6:40am What is XDLB? Siddheshwar Chopra (547)

Thu Jan 31 '13 0:01am Re: What is XDLB? Alex Granovsky (636)

Mon Jan 28 '13 3:15pm CUDA and XMCQDPT2. Is it reasonable to use? Roman Kroik (620)

Wed Jan 30 '13 11:33pm Re: CUDA and XMCQDPT2. Is it reasonable to use? Alex Granovsky (615)

Fri Jan 25 '13 5:33pm We are back online! Alex Granovsky (584)
Wed Jan 16 '13 0:28am MacMolPlt 7.4.4 Masoud Nahali (656)

Thu Jan 17 '13 9:50am Re: MacMolPlt 7.4.4 Daniil Bratashov (575)

Thu Jan 17 '13 4:09pm Re^2: MacMolPlt 7.4.4 Alex Granovsky (555)

Fri Jan 18 '13 6:51am Re^3: MacMolPlt 7.4.4 Siddheshwar Chopra (548)

Fri Jan 18 '13 6:28pm Re^4: MacMolPlt 7.4.4 Solntsev Pasha (591)

Mon Jan 28 '13 0:56am Re^5: MacMolPlt 7.4.4 Masoud Nahali (617)

Tue Jan 29 '13 8:12am Re^6: MacMolPlt 7.4.4 Siddheshwar Chopra (567)

Tue Jan 29 '13 4:41pm Re^7: MacMolPlt 7.4.4 Masoud Nahali (652)

Mon Apr 8 '13 1:17am MacMolPlt 7.4.4, frequencies' display Alexey (575)

Tue Apr 9 '13 8:41am Re: MacMolPlt 7.4.4, frequencies' display Daniil Bratashov (633)

Tue Jan 15 '13 9:18pm Wrong CRC in ff8_rc38_linux.rar Daniil Bratashov (568)

Wed Jan 16 '13 2:58am Re: Wrong CRC in ff8_rc38_linux.rar Alex Granovsky (643)

Wed Jan 16 '13 10:10pm Re^2: Wrong CRC in ff8_rc38_linux.rar Daniil Bratashov (614)

Thu Jan 17 '13 4:11pm Re^3: Wrong CRC in ff8_rc38_linux.rar Alex Granovsky (592)

Thu Jan 17 '13 8:21pm Re^4: Wrong CRC in ff8_rc38_linux.rar Alex Granovsky (630)

Tue Jan 15 '13 7:39pm Query Regarding CORRELATION CONSISTENT BASIS SETS.. Siddheshwar Chopra (735)

Wed Jan 16 '13 0:51am Re: Query Regarding CORRELATION CONSISTENT BASIS SETS.. Masoud Nahali (803)
Wed Jan 16 '13 12:18pm Re: Query Regarding CORRELATION CONSISTENT BASIS SETS.. Thomas (1183)

Tue Jan 15 '13 0:50am Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Diver (1165)

Tue Jan 15 '13 7:06pm Re: Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Solntsev Pasha (543)

Tue Jan 15 '13 7:32pm Re^2: Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Siddheshwar Chopra (541)
Wed Jan 16 '13 11:34am Re^2: Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Diver (734)

Wed Jan 16 '13 5:10pm Re^3: Error: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Thomas (708)

Fri Jan 11 '13 3:22pm Direct SCF vs conventional SCF Denis Zavelev (651)

Sat Jan 12 '13 5:32pm Re: Direct SCF vs conventional SCF Alex Granovsky (741)

Sun Jan 13 '13 2:06am Re^2: Direct SCF vs conventional SCF Alex Granovsky (639)
Mon Jan 14 '13 3:49pm Re^2: Direct SCF vs conventional SCF Denis Zavelev (705)

Thu Jan 10 '13 3:29pm A problem about Mayer bond order jinzhao (628)

Fri Jan 11 '13 0:10am Re: A problem about Mayer bond order Masoud Nahali (620)

Sat Jan 12 '13 11:08am Re^2: A problem about Mayer bond order Alex Granovsky (790)

Thu Jan 10 '13 12:50pm CPU vs CUDA in DFT computations (new workstation choice) Denis Zavelev (1034)

Sat Jan 12 '13 5:20pm Re: CPU vs CUDA in DFT computations (new workstation choice) Alex Granovsky (907)

Mon Jan 14 '13 3:50pm Re^2: CPU vs CUDA in DFT computations (new workstation choice) Denis Zavelev (585)

Sat Jan 19 '13 7:34am Re^3: CPU vs CUDA in DFT computations (new workstation choice) Jim Kress (685)

Tue Jan 8 '13 7:29am How to speed up the HESSIAN calculations Siddheshwar Chopra (700)

Tue Jan 8 '13 11:51am Re: How to speed up the HESSIAN calculations Thomas (613)

Tue Jan 8 '13 3:01pm Re^2: How to speed up the HESSIAN calculations Siddheshwar Chopra (563)

Tue Jan 8 '13 5:01pm Re^3: How to speed up the HESSIAN calculations Thomas (540)

Tue Jan 8 '13 6:07pm Re^3: How to speed up the HESSIAN calculations Luca Maidich (546)

Wed Jan 9 '13 11:50am Re^4: How to speed up the HESSIAN calculations Siddheshwar Chopra (495)

Wed Jan 9 '13 11:51am Re^4: How to speed up the HESSIAN calculations Siddheshwar Chopra (535)

Tue Jan 8 '13 8:00pm Re^3: How to speed up the HESSIAN calculations Solntsev Pasha (526)

Wed Jan 9 '13 11:39am Re^4: How to speed up the HESSIAN calculations Siddheshwar Chopra (558)

Wed Jan 9 '13 12:04pm Re^5: How to speed up the HESSIAN calculations Siddheshwar Chopra (507)
Wed Jan 9 '13 7:34pm Re^5: How to speed up the HESSIAN calculations Solntsev Pasha (515)
Thu Jan 10 '13 12:20pm Re^5: How to speed up the HESSIAN calculations Denis Zavelev (612)

Thu Jan 10 '13 3:03pm Re^6: How to speed up the HESSIAN calculations Alex Granovsky (640)

Sun Jan 6 '13 5:20pm $ECP format Masoud Nahali (544)

Mon Jan 7 '13 4:25pm Re: $ECP format Alex Granovsky (593)

Sun Jan 6 '13 10:41am Memory problem of XMCQDPT2 Panwang Zhou (646)

Mon Jan 7 '13 4:41pm Re: Memory problem of XMCQDPT2 Alex Granovsky (536)

Tue Jan 8 '13 5:17am Re^2: Memory problem of XMCQDPT2 Panwang Zhou (587)

Wed Jan 9 '13 3:10am Re^3: Memory problem of XMCQDPT2 Alex Granovsky (671)

Wed Jan 9 '13 11:01am Re^4: Memory problem of XMCQDPT2 Panwang Zhou (515)

Wed Jan 9 '13 7:17pm Re^5: Memory problem of XMCQDPT2 Alex Granovsky (534)

Thu Jan 10 '13 4:46am Re^6: Memory problem of XMCQDPT2 Panwang Zhou (477)

Fri Jan 4 '13 6:08pm Input format Karsten (517)

Fri Jan 4 '13 7:07pm Re: Input format Solntsev Pasha (571)

Fri Jan 4 '13 8:38pm Re^2: Input format Siddheshwar Chopra (572)

Fri Jan 4 '13 9:26pm Re^3: Input format Karsten (578)

Fri Jan 4 '13 10:06pm Re^4: Input format Masoud Nahali (564)

Sat Jan 5 '13 0:59am Re^3: Input format Alex Granovsky (683)

Thu Jan 3 '13 0:51am negative bond order ! Masoud Nahali (834)

Thu Jan 3 '13 8:22pm Re: negative bond order ! Alex Granovsky (808)

Wed Jan 2 '13 12:31pm ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Siddheshwar Chopra (1762)

Wed Jan 2 '13 1:26pm Re: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Luca Maidich (536)

Wed Jan 2 '13 3:10pm Re^2: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Siddheshwar Chopra (567)

Wed Jan 2 '13 3:15pm Re^3: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Luca Maidich (566)

Wed Jan 2 '13 7:23pm Re^4: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Siddheshwar Chopra (522)

Wed Jan 2 '13 11:47pm Re^5: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Solntsev Pasha (1020)

Sat Jan 5 '13 9:24pm Re^6: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... **** Siddheshwar Chopra (771)

Wed Jan 2 '13 11:31am ERROR:::: Has No exponent Definition... Siddheshwar Chopra (593)

Wed Jan 2 '13 12:24pm Re: ERROR:::: Has No exponent Definition... Siddheshwar Chopra (611)

Wed Jan 2 '13 3:21pm Re^2: ERROR:::: Has No exponent Definition... Alex Granovsky (727)

Tue Jan 1 '13 4:00pm Firefly version 8.0.0 RC build # 7583 was posted today on the beta-test pages Alex Granovsky (744)
Tue Jan 1 '13 11:43am Error message on Firefly8 Siddheshwar Chopra (764)

Tue Jan 1 '13 1:07pm Re: Error message on Firefly8 Masoud Nahali (670)

Tue Jan 1 '13 3:14pm Re^2: Error message on Firefly8 Masoud Nahali (615)

Tue Jan 1 '13 3:25pm Re^3: Error message on Firefly8 Alex Granovsky (1431)

Sat Dec 29 '12 5:09pm A problem in PCM/TDDFT (B3LYP1) Calculation Arshad Mehmood (669)

Sun Dec 30 '12 4:09am Re: A problem in PCM/TDDFT (B3LYP1) Calculation sanya (634)

Sun Dec 30 '12 12:01pm Re^2: A problem in PCM/TDDFT (B3LYP1) Calculation Arshad Mehmood (615)

Sun Dec 30 '12 3:35pm Re^3: A problem in PCM/TDDFT (B3LYP1) Calculation sanya (563)

Sun Dec 30 '12 4:13pm Re^4: A problem in PCM/TDDFT (B3LYP1) Calculation Arshad Mehmood (686)

Sun Dec 30 '12 6:56pm Re^5: A problem in PCM/TDDFT (B3LYP1) Calculation sanya (530)

Mon Dec 31 '12 10:49am Re^6: A problem in PCM/TDDFT (B3LYP1) Calculation Arshad Mehmood (774)

Thu Dec 27 '12 2:52pm Can we determine Electrical Conductivity of Molecules? Siddheshwar Chopra (648)

Sat Dec 29 '12 1:11am Re: Can we determine Electrical Conductivity of Molecules? Solntsev Pasha (562)

Sat Dec 29 '12 5:14pm Re^2: Can we determine Electrical Conductivity of Molecules? Siddheshwar Chopra (507)

Sun Dec 30 '12 9:29am Re^3: Can we determine Electrical Conductivity of Molecules? Solntsev Pasha (506)

Sun Dec 30 '12 10:48am Re^4: Can we determine Electrical Conductivity of Molecules? Siddheshwar Chopra (589)

Sun Dec 30 '12 11:37am Re^5: Can we determine Electrical Conductivity of Molecules? Alex Granovsky (571)

Sun Dec 30 '12 3:56pm Re^4: Can we determine Electrical Conductivity of Molecules? sanya (517)

Mon Dec 31 '12 7:55am Re^5: Can we determine Electrical Conductivity of Molecules? Siddheshwar Chopra (582)

Thu Jan 10 '13 8:20am Re: Can we determine Electrical Conductivity of Molecules? Jim Kress (541)

Thu Dec 27 '12 9:50am Adding the coordinates from the first Optimization run to the next calculation..... Siddheshwar Chopra (573)

Thu Dec 27 '12 7:21pm Re: Adding the coordinates from the first Optimization run to the next calculation..... Solntsev Pasha (457)

Thu Dec 27 '12 Re: Adding the coordinates from the first Optimization run to the next calculation..... Luca Maidich (468)

Thu Dec 27 '12 9:12pm Re: Adding the coordinates from the first Optimization run to the next calculation..... Luca Maidich (472)

Sat Dec 29 '12 5:15pm Re^2: Adding the coordinates from the first Optimization run to the next calculation..... Siddheshwar Chopra (491)

Sun Dec 30 '12 9:38am Re^3: Adding the coordinates from the first Optimization run to the next calculation..... Solntsev Pasha (565)
Sun Dec 30 '12 9:31pm Re^3: Adding the coordinates from the first Optimization run to the next calculation..... Luca Maidich (506)

Mon Dec 31 '12 7:48am Re^4: Adding the coordinates from the first Optimization run to the next calculation..... Siddheshwar Chopra (562)

Tue Dec 25 '12 4:17pm A Problem with 2D PES scan Yura Vishnevskiy (871)

Wed Dec 26 '12 0:04am Re: A Problem with 2D PES scan sanya (644)

Wed Dec 26 '12 0:59am Re^2: A Problem with 2D PES scan Yura Vishnevskiy (656)

Wed Dec 26 '12 3:38am Re^3: A Problem with 2D PES scan sanya (589)

Wed Dec 26 '12 6:04am Re^4: A Problem with 2D PES scan sanya (552)
Wed Dec 26 '12 1:29pm Re^4: A Problem with 2D PES scan Yura Vishnevskiy (652)

Thu Dec 27 '12 5:41am Re^5: A Problem with 2D PES scan sanya (596)

Mon Dec 24 '12 8:10pm Adding Z-Matrix Input to FIREFLY8... Siddheshwar Chopra (641)

Mon Dec 24 '12 9:31pm Re: Adding Z-Matrix Input to FIREFLY8... sanya (549)
Mon Dec 24 '12 10:32pm Re: Adding Z-Matrix Input to FIREFLY8... Alex Granovsky (698)

Thu Dec 27 '12 6:33am Re^2: Adding Z-Matrix Input to FIREFLY8... Siddheshwar Chopra (560)

Mon Dec 24 '12 5:55am How to remove imaginary frequency in Firefly? Panwang Zhou (701)

Mon Dec 24 '12 9:36pm Re: How to remove imaginary frequency in Firefly? sanya (596)

Sat Dec 29 '12 8:55am Re^2: How to remove imaginary frequency in Firefly? Panwang Zhou (673)

Mon Dec 24 '12 10:39pm Re: How to remove imaginary frequency in Firefly? Alex Granovsky (1044)

Tue Dec 25 '12 5:30am Re^2: How to remove imaginary frequency in Firefly? Panwang Zhou (697)

Tue Dec 25 '12 10:55am Re^3: How to remove imaginary frequency in Firefly? Alex Granovsky (856)

Fri Dec 21 '12 5:15pm geometry optimization in the presence of electric field Patrick SK Pang (748)

Sat Dec 22 '12 3:19pm Re: geometry optimization in the presence of electric field Alex Granovsky (505)

Sat Dec 22 '12 7:07pm Re^2: geometry optimization in the presence of electric field Patrick SK Pang (611)

Sat Dec 22 '12 8:32pm Re^3: geometry optimization in the presence of electric field Alex Granovsky (526)

Sun Dec 23 '12 4:08am Re^4: geometry optimization in the presence of electric field Patrick SK Pang (500)

Sun Dec 23 '12 11:31am Re^5: geometry optimization in the presence of electric field Alex Granovsky (519)

Thu Dec 20 '12 11:43pm XMCQDPT2 and optimization through a numerical gradient Roman Kroik (512)

Sat Dec 22 '12 3:22pm Re: XMCQDPT2 and optimization through a numerical gradient Alex Granovsky (509)

Tue Dec 25 '12 11:24am Re^2: XMCQDPT2 and optimization through a numerical gradient Roman Kroik (477)
Tue Dec 25 '12 10:43pm Re^2: XMCQDPT2 and optimization through a numerical gradient Roman Kroik (481)

Tue Dec 25 '12 11:46pm Re^3: XMCQDPT2 and optimization through a numerical gradient sanya (624)

Wed Dec 26 '12 0:46am Re^4: XMCQDPT2 and optimization through a numerical gradient Roman Kroik (538)

Wed Dec 26 '12 12:51pm Re^2: XMCQDPT2 and optimization through a numerical gradient Roman Kroik (518)

Thu Dec 27 '12 11:08pm Re^3: XMCQDPT2 and optimization through a numerical gradient sanya (509)

Thu Dec 20 '12 6:27am How to use adjoining/remote computer's resources to share my program load? Siddheshwar Chopra (590)

Sat Dec 22 '12 8:41pm Re: How to use adjoining/remote computer's resources to share my program load? Alex Granovsky (588)

Thu Dec 27 '12 10:06am Re^2: How to use adjoining/remote computer's resources to share my program load? Siddheshwar Chopra (522)

Fri Dec 28 '12 7:01am Re^3: How to use adjoining/remote computer's resources to share my program load? Solntsev Pasha (541)

Sat Dec 29 '12 5:30pm Re^4: How to use adjoining/remote computer's resources to share my program load? Siddheshwar Chopra (512)

Thu Dec 20 '12 Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (640)

Thu Dec 20 '12 4:08pm Re: Error: Failure to locate stationary point. Too many steps taken.. Luca Maidich (1176)

Thu Dec 20 '12 4:45pm Re^2: Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (530)

Thu Dec 20 '12 8:25pm Re^2: Error: Failure to locate stationary point. Too many steps taken.. Luca Maidich (538)

Mon Dec 24 '12 8:15pm Re^3: Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (539)

Wed Dec 26 '12 12:18pm Re^4: Error: Failure to locate stationary point. Too many steps taken.. Luca Maidich (511)

Thu Dec 27 '12 10:06am Re^5: Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (569)

Thu Dec 27 '12 8:49pm Re^5: Error: Failure to locate stationary point. Too many steps taken.. Luca Maidich (520)

Fri Dec 28 '12 1:44am Re^6: Error: Failure to locate stationary point. Too many steps taken.. Alex Granovsky (535)

Fri Dec 28 '12 10:03pm Re^7: Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (483)
Sat Dec 29 '12 1:04am Re^8: Error: Failure to locate stationary point. Too many steps taken.. Solntsev Pasha (498)
Sat Dec 29 '12 5:24pm Re^9: Error: Failure to locate stationary point. Too many steps taken.. Siddheshwar Chopra (558)

Wed Dec 19 '12 4:45pm XMCQDPT2 dipoles, oscillator strengths and charge analysis Matthieu Sala (641)

Sat Dec 22 '12 9:30pm Re: XMCQDPT2 dipoles, oscillator strengths and charge analysis Alex Granovsky (575)

Sat Dec 22 '12 11:00pm Re^2: XMCQDPT2 dipoles, oscillator strengths and charge analysis Thomas (683)

Wed Dec 19 '12 12:14pm *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Siddheshwar Chopra (653)

Wed Dec 19 '12 12:22pm Re: *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Alex Granovsky (560)

Thu Dec 20 '12 6:22am Re^2: *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Siddheshwar Chopra (968)

Thu Dec 20 '12 8:40am Re^3: *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Solntsev Pasha (526)

Thu Dec 20 '12 4:36pm Re^4: *** ERROR, ILLEGAL POINT GROUP=D6H CHOSEN. In Coronene molecule Siddheshwar Chopra (496)

Tue Dec 18 '12 11:04pm Program Terminate Because of Fatal Error Farid (568)

Wed Dec 19 '12 0:32am Re: Program Terminate Because of Fatal Error Solntsev Pasha (566)

Tue Dec 18 '12 8:10am About MCSCF Frequency Panwang Zhou (595)

Tue Dec 18 '12 3:08pm Re: About MCSCF Frequency sanya (534)

Mon Dec 17 '12 2:33pm Firefly8 on WEindows7...Virtual memory help needed. Siddheshwar Chopra (578)

Wed Dec 19 '12 9:45am Re: Firefly8 on WEindows7...Virtual memory help needed. Alex Granovsky (514)

Wed Dec 19 '12 12:04pm Re^2: Firefly8 on WEindows7...Virtual memory help needed. Siddheshwar Chopra (503)

Wed Dec 19 '12 12:35pm Re^3: Firefly8 on WEindows7...Virtual memory help needed. Alex Granovsky (539)

Wed Dec 19 '12 4:18pm Re^4: Firefly8 on WEindows7...Virtual memory help needed. Siddheshwar Chopra (515)

Wed Dec 19 '12 7:53pm Re^5: Firefly8 on WEindows7...Virtual memory help needed. Alex Granovsky (576)

Mon Dec 17 '12 2:05pm Is there a way to guess the symmetry of a cluster/molecule? Siddheshwar Chopra (597)

Mon Dec 17 '12 7:35pm Re: Is there a way to guess the symmetry of a cluster/molecule? Solntsev Pasha (687)

Wed Dec 12 '12 11:49am Pressure used for the thermochemical property calculation Patrick SK Pang (673)

Wed Dec 19 '12 11:54am Re: Pressure used for the thermochemical property calculation Alex Granovsky (598)

Wed Dec 12 '12 9:35am VCD, VROA, ECD, ORD Serg (734)

Wed Dec 12 '12 1:09pm Re: VCD, VROA, ECD, ORD Thomas (552)

Wed Dec 12 '12 2:58pm Re^2: VCD, VROA, ECD, ORD, NMR Serg (674)

Sat Dec 15 '12 2:08pm Re^3: VCD, VROA, ECD, ORD, NMR Alex Granovsky (558)

Sun Dec 16 '12 9:18am Re^4: VCD, VROA, ECD, ORD, NMR Serg (622)

Wed Dec 12 '12 0:43am DFT functionals - B3lyp* or OPBE Marcos Ribeiro (568)

Wed Dec 12 '12 1:18pm Re: DFT functionals - B3lyp* or OPBE Thomas (838)

Tue Dec 11 '12 7:14am Can/ how to discard AOINTS File before every new calculation? Siddheshwar Chopra (574)

Tue Dec 11 '12 8:15am Re: Can/ how to discard AOINTS File before every new calculation? Solntsev Pasha (479)

Tue Dec 11 '12 10:56am Re^2: Can/ how to discard AOINTS File before every new calculation? Siddheshwar Chopra (465)

Tue Dec 11 '12 12:34pm Re^3: Can/ how to discard AOINTS File before every new calculation? Siddheshwar Chopra (421)

Tue Dec 11 '12 10:52pm Re^4: Can/ how to discard AOINTS File before every new calculation? Solntsev Pasha (441)

Thu Dec 13 '12 10:57am Re^5: Can/ how to discard AOINTS File before every new calculation? Siddheshwar Chopra (426)

Sat Dec 15 '12 2:07pm Re^6: Can/ how to discard AOINTS File before every new calculation? Alex Granovsky (625)

Mon Dec 10 '12 4:56pm Can molecular dynamics calculations run in firefly8? Siddheshwar Chopra (548)

Mon Dec 10 '12 7:10pm Re: Can molecular dynamics calculations run in firefly8? Solntsev Pasha (577)

Tue Dec 11 '12 11:00am Re^2: Can molecular dynamics calculations run in firefly8? Siddheshwar Chopra (573)

Tue Dec 11 '12 10:48pm Re^3: Can molecular dynamics calculations run in firefly8? Solntsev Pasha (572)

Thu Dec 13 '12 11:01am Re^4: Can molecular dynamics calculations run in firefly8? Siddheshwar Chopra (587)

Sun Dec 9 '12 4:48pm Why is the first excited state equal to the third excited state? Mistakes in input files Patrick SK Pang (617)

Sun Dec 9 '12 7:35pm Re: Why is the first excited state equal to the third excited state? Mistakes in input files Solntsev Pasha (550)

Mon Dec 10 '12 4:28am Re^2: Why is the first excited state equal to the third excited state? Mistakes in input files Patrick SK Pang (595)

Mon Dec 10 '12 8:25am Re^3: Why is the first excited state equal to the third excited state? Mistakes in input files Solntsev Pasha (730)

Mon Dec 10 '12 10:38am Re^4: Why is the first excited state equal to the third excited state? Mistakes in input files Patrick SK Pang (549)

Mon Dec 10 '12 6:56pm Re^5: Why is the first excited state equal to the third excited state? Mistakes in input files Solntsev Pasha (699)

Sun Dec 9 '12 2:07am Optimization and NBO Calculation Masoud Nahali (558)

Sat Dec 15 '12 8:13am Re: Optimization and NBO Calculation Alex Granovsky (534)

Sat Dec 15 '12 3:00pm Re^2: Optimization and NBO Calculation Masoud Nahali (712)

Sat Dec 8 '12 3:02pm Error message--- "THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES" THE VIBRATIONAL ANALYSIS IS NOT VALID !!! Siddheshwar Chopra (751)

Sat Dec 8 '12 7:04pm Re: Error message--- "THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES" THE VIBRATIONAL ANALYSIS IS NOT VALID !!! Solntsev Pasha (657)

Sun Dec 9 '12 9:27pm Re^2: Error message--- "THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES" THE VIBRATIONAL ANALYSIS IS NOT VALID !!! Siddheshwar Chopra (556)

Sat Dec 15 '12 1:55pm Re^3: Error message--- "THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES" THE VIBRATIONAL ANALYSIS IS NOT VALID !!! Alex Granovsky (686)

Sat Dec 8 '12 12:48pm How to change the default pressure to other values in the Hessian calculaton? Patrick SK Pang (643)

Wed Dec 19 '12 11:56am Re: How to change the default pressure to other values in the Hessian calculaton? Alex Granovsky (540)

Sat Dec 8 '12 0:33am Firefly 8 and GPU support Joseph (632)

Sat Dec 15 '12 1:50pm Re: Firefly 8 and GPU support Alex Granovsky (799)

Thu Dec 6 '12 3:32pm firefly ended abnormally in MCSCF run Mikhail (560)

Sat Dec 15 '12 1:45pm Re: firefly ended abnormally in MCSCF run Alex Granovsky (554)

Sun Dec 16 '12 4:22pm Re^2: firefly ended abnormally in MCSCF run Mikhail (515)

Wed Dec 19 '12 11:28am Re^3: firefly ended abnormally in MCSCF run Alex Granovsky (516)

Thu Dec 6 '12 1:10pm Are there any Specific basis sets for ions? Siddheshwar Chopra (514)

Thu Dec 6 '12 3:09pm Re: Are there any Specific basis sets for ions? sanya (482)

Thu Dec 6 '12 4:48pm Re^2: Are there any Specific basis sets for ions? Siddheshwar Chopra (470)

Thu Dec 6 '12 6:50pm Re^3: Are there any Specific basis sets for ions? Solntsev Pasha (521)

Fri Dec 7 '12 6:33am Re^4: Are there any Specific basis sets for ions? Siddheshwar Chopra (432)
Fri Dec 7 '12 6:38am Re^4: Are there any Specific basis sets for ions? Siddheshwar Chopra (521)

Fri Dec 7 '12 11:57am Re^5: Are there any Specific basis sets for ions? Fabian (611)

Fri Dec 7 '12 2:42pm Re^6: Are there any Specific basis sets for ions? Siddheshwar Chopra (459)

Fri Dec 7 '12 6:26pm Re^7: Are there any Specific basis sets for ions? Solntsev Pasha (487)

Sat Dec 8 '12 6:32am Re^8: Are there any Specific basis sets for ions? Siddheshwar Chopra (462)

Sat Dec 8 '12 8:58am Re^9: Are there any Specific basis sets for ions? Solntsev Pasha (507)

Sat Dec 8 '12 2:29am Re^7: Are there any Specific basis sets for ions? sanya (474)

Fri Dec 7 '12 6:19pm Re^5: Are there any Specific basis sets for ions? Solntsev Pasha (512)

Sat Dec 8 '12 6:46am Re^6: Are there any Specific basis sets for ions? Siddheshwar Chopra (496)

Tue Dec 4 '12 8:47pm Solvation models and COSMO in Firefly 8 Fabian (731)

Sat Dec 15 '12 8:07am Re: Solvation models and COSMO in Firefly 8 Alex Granovsky (1664)

Tue Dec 4 '12 12:23pm A correct way to avoid orbital reordering after SCF convergence Ivan Fedyanin (605)

Wed Dec 5 '12 5:17pm Re: A correct way to avoid orbital reordering after SCF convergence sanya (625)

Tue Dec 4 '12 6:57am Information regarding FIREFLY8 on Windows7... Siddheshwar Chopra (569)

Sat Dec 15 '12 1:38pm Re: Information regarding FIREFLY8 on Windows7... Alex Granovsky (570)
Sat Dec 15 '12 2:21pm Re: Information regarding FIREFLY8 on Windows7... Alex Granovsky (555)

Sun Dec 2 '12 3:38pm How to write a single BATCH file to run multiple batch files? Siddheshwar Chopra (516)

Mon Dec 3 '12 8:02am Re: How to write a single BATCH file to run multiple batch files? Solntsev Pasha (641)

Tue Dec 4 '12 6:24am Re^2: How to write a single BATCH file to run multiple batch files? Siddheshwar Chopra (613)

Tue Dec 4 '12 6:35pm Re^3: How to write a single BATCH file to run multiple batch files? Solntsev Pasha (662)

Tue Dec 4 '12 1:06am Re: How to write a single BATCH file to run multiple batch files? Alex Granovsky (733)

Thu Dec 6 '12 6:31am Re^2: How to write a single BATCH file to run multiple batch files? Siddheshwar Chopra (581)

Sat Dec 15 '12 1:34pm Re^3: How to write a single BATCH file to run multiple batch files? Alex Granovsky (568)

Sun Dec 2 '12 11:29am NOREG Patrick SK Pang (556)

Tue Dec 4 '12 0:11am Re: NOREG Alex Granovsky (625)

Sat Dec 1 '12 7:58am firefly Gomathi (499)

Sat Dec 1 '12 11:25pm Re: firefly Alex Granovsky (523)

Sat Dec 1 '12 4:24am Free Software for reading the PES calculation Patrick SK Pang (608)

Sat Dec 1 '12 11:28pm Re: Free Software for reading the PES calculation sanya (619)

Fri Nov 30 '12 8:56pm Firefly crashes under Windows 7 but not XP Howard Leo (490)

Fri Nov 30 '12 10:38pm Re: Firefly crashes under Windows 7 but not XP Alex Granovsky (629)

Thu Nov 29 '12 9:41am Use of Firefly: Dr. Siddheshwar Chopra (529)

Fri Nov 30 '12 9:02pm Re: Use of Firefly: Howard Leo (475)

Sun Dec 2 '12 3:31pm Re^2: Use of Firefly: Siddheshwar Chopra (561)

Wed Nov 28 '12 9:58pm Regarding firefly working on i3 processor Dr. Siddheshwar Chopra (499)

Fri Nov 30 '12 10:35pm Re: Regarding firefly working on i3 processor Alex Granovsky (515)

Sun Dec 2 '12 3:35pm Re^2: Regarding firefly working on i3 processor Siddheshwar Chopra (477)

Wed Nov 28 '12 4:55am Geometry optimization of excited transtition state using CIS Patrick SK Pang (534)

Wed Nov 28 '12 7:14pm Re: Geometry optimization of excited transtition state using CIS Alex Granovsky (623)

Sat Nov 24 '12 7:52pm CIS first excited state input Patrick SK Pang (559)

Sun Nov 25 '12 10:37pm Re: CIS first excited state input Alex Granovsky (525)

Sat Nov 24 '12 7:21am CIS(D) input examples for excited state calculation Patrick SK Pang (520)

Sun Nov 25 '12 1:11am Re: CIS(D) input examples for excited state calculation Alex Granovsky (711)

Sun Nov 18 '12 9:34am Limitation CASSCF/Aldet? Solntsev Pasha (820)

Tue Nov 20 '12 11:45pm Re: Limitation CASSCF/Aldet? Alex Granovsky (728)

Sun Nov 18 '12 4:31am Why is the multiplicity still equal to 1 when MULT=3 is set in a CASSCF calculation Patrick SK Pang (623)

Sun Nov 18 '12 3:44pm Re: Why is the multiplicity still equal to 1 when MULT=3 is set in a CASSCF calculation Thomas (572)
Sun Nov 18 '12 4:13pm Re: Why is the multiplicity still equal to 1 when MULT=3 is set in a CASSCF calculation sanya (544)

Sat Nov 17 '12 0:39am Out of memory Sergey Matveev (571)

Wed Nov 21 '12 0:45am Re: Out of memory Alex Granovsky (484)

Wed Nov 21 '12 2:29am Re^2: Out of memory Sergey Matveev (1084)

Thu Nov 22 '12 6:00pm Re^3: Out of memory Alex Granovsky (1170)

Fri Nov 16 '12 6:50am Abnormal termination during searching transition state Patrick SK Pang (993)

Fri Nov 16 '12 2:36pm Re: Abnormal termination during searching transition state Alex Granovsky (791)

Wed Nov 14 '12 8:00pm ISC using XMCQDPT Solntsev Pasha (551)

Thu Nov 15 '12 8:05pm Re: ISC using XMCQDPT Alex Granovsky (608)
Wed Dec 19 '12 11:43am Re: ISC using XMCQDPT Alex Granovsky (515)

Tue Nov 13 '12 8:29pm Difference between FF7 and FF8 Eldar Mamin (583)

Wed Nov 14 '12 1:48pm Re: Difference between FF7 and FF8 Alex Granovsky (561)

Wed Nov 14 '12 3:58pm Re^2: Difference between FF7 and FF8 Eldar Mamin (552)

Mon Nov 12 '12 1:43pm Firefly v. 8.0.0 RC 34 build # 7450 for Mac OS X is available for testing Alex Granovsky (534)
Sat Nov 10 '12 3:40pm from Small to Large Basis set Diver (755)

Mon Nov 12 '12 12:04pm Re: from Small to Large Basis set Thomas (626)

Mon Nov 12 '12 3:21pm Re^2: from Small to Large Basis set Diver (799)

Mon Nov 12 '12 6:46pm Re^3: from Small to Large Basis set Solntsev Pasha (718)

Mon Nov 12 '12 9:55pm Re^4: from Small to Large Basis set Alex Granovsky (688)
Thu Nov 15 '12 8:08pm Re^4: from Small to Large Basis set Alex Granovsky (795)

Sat Nov 10 '12 2:48pm PCM/TDDFT Help Arshad Mehmood (550)

Mon Nov 12 '12 10:39pm Re: PCM/TDDFT Help Alex Granovsky (669)

Fri Nov 9 '12 7:00am Runing Firefly8 Serg (653)

Fri Nov 9 '12 12:37pm Re: Runing Firefly8 Alex Granovsky (582)

Sat Nov 10 '12 5:20am Re^2: Runing Firefly8 Serg (589)

Sun Nov 11 '12 7:50am Re^3: Runing Firefly8 Solntsev Pasha (486)

Sun Nov 11 '12 9:24am Re^4: Runing Firefly8 Serg (702)

Sun Nov 11 '12 9:41am Re^5: Runing Firefly8 Solntsev Pasha (612)

Sun Nov 11 '12 9:58pm Re^6: Runing Firefly8 Serg (532)

Wed Nov 7 '12 2:06pm Firefly v. 8.0.0 RC 34 build # 7450 is available for testing Alex Granovsky (607)

Thu Nov 22 '12 7:22pm Re: Firefly v. 8.0.0 RC 34 build # 7450 is available for testing Pedro Silva (476)

Fri Nov 23 '12 2:56pm Re^2: Firefly v. 8.0.0 RC 34 build # 7450 is available for testing Alex Granovsky (562)

Wed Nov 7 '12 8:42am Conical Interaction Optimization Problem Panwang Zhou (582)

Wed Nov 7 '12 2:45pm Re: Conical Interaction Optimization Problem Alex Granovsky (593)

Thu Nov 8 '12 10:07am Re^2: Conical Interaction Optimization Problem Panwang Zhou (568)

Thu Nov 1 '12 8:11pm coord=zmat and coord=unique in xmcqdpt2 input lead to different results Valentin Monev (684)

Fri Nov 2 '12 6:58am Re: coord=zmat and coord=unique in xmcqdpt2 input lead to different results Alex Granovsky (692)

Thu Nov 1 '12 2:11am dynamical reaction coordinate Masoud Nahali (574)

Tue Nov 6 '12 5:24am Re: dynamical reaction coordinate Alex Granovsky (599)

Sun Oct 28 '12 6:49pm optimization of separate molecules connecting to each other Masoud Nahali (630)

Sun Oct 28 '12 11:46pm Re: optimization of separate molecules connecting to each other sanya (535)

Mon Oct 29 '12 9:48pm Re^2: optimization of separate molecules connecting to each other Masoud Nahali (525)

Mon Oct 29 '12 11:41pm Re^3: optimization of separate molecules connecting to each other sanya (489)

Thu Nov 1 '12 2:38am Re^4: optimization of separate molecules connecting to each other Masoud Nahali (466)

Mon Oct 22 '12 7:55am About NSTATE, WSTATE and AVECOE in XMCQDPT2 Panwang Zhou (750)

Tue Oct 23 '12 8:48pm Re: About NSTATE, WSTATE and AVECOE in XMCQDPT2 Alex Granovsky (653)

Wed Oct 24 '12 7:41am Re^2: About NSTATE, WSTATE and AVECOE in XMCQDPT2 Panwang Zhou (606)

Thu Nov 1 '12 12:38pm Re^3: About NSTATE, WSTATE and AVECOE in XMCQDPT2 Alex Granovsky (545)

Mon Oct 22 '12 1:00am COORD=CART Pierre TOMASINI (633)

Mon Oct 22 '12 2:23pm Re: COORD=CART sanya (632)

Tue Oct 23 '12 6:16am Re^2: COORD=CART Pierre TOMASINI (835)

Tue Oct 23 '12 4:53pm Re: COORD=CART Alex Granovsky (554)

Wed Oct 24 '12 7:38am Re^2: COORD=CART Pierre TOMASINI (500)

Thu Oct 25 '12 5:59am Re^3: COORD=CART Alex Granovsky (495)

Fri Oct 19 '12 3:52pm Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (939)

Fri Oct 19 '12 6:07pm Re: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Alex Granovsky (771)

Fri Oct 19 '12 6:49pm Re^2: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (739)

Fri Oct 19 '12 7:08pm Re^3: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Alex Granovsky (691)

Fri Oct 19 '12 7:16pm Re^4: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (644)

Fri Oct 19 '12 8:08pm Re^5: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Alex Granovsky (798)

Fri Oct 19 '12 8:37pm Re^6: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (1273)

Fri Oct 19 '12 9:04pm Re^7: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Alex Granovsky (668)

Mon Oct 22 '12 1:26pm Re^8: Error 0x00000040 (Unable to create/chdir to temporary working directory) Firefly 7.1.G/Linux/MPICH2 Denis Zavelev (605)

Mon Oct 15 '12 7:49pm a tutorial on how to select orbitals for active space using Firefly Valentin Monev (724)

Tue Oct 16 '12 1:28am Re: a tutorial on how to select orbitals for active space using Firefly Solntsev Pasha (2285)
Tue Oct 16 '12 4:58am Re: a tutorial on how to select orbitals for active space using Firefly sanya (703)

Tue Oct 16 '12 5:53pm Re^2: a tutorial on how to select orbitals for active space using Firefly Alex Granovsky (596)

Tue Oct 16 '12 7:46pm Re^3: a tutorial on how to select orbitals for active space using Firefly sanya (615)

Fri Oct 19 '12 2:02am Re: a tutorial on how to select orbitals for active space using Firefly Alex Granovsky (626)

Thu Oct 11 '12 7:11pm Preprocessing problem Solntsev Pasha (636)

Fri Oct 12 '12 5:55pm Re: Preprocessing problem Solntsev Pasha (583)

Tue Oct 23 '12 5:22pm Re^2: Preprocessing problem Alex Granovsky (602)
Tue Oct 23 '12 6:32pm Re^2: Preprocessing problem Alex Granovsky (579)

Wed Oct 10 '12 11:34pm Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (740)

Mon Oct 22 '12 4:13pm Re: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Denis Zavelev (787)

Tue Oct 23 '12 5:41pm Re^2: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (803)

Tue Oct 23 '12 6:36pm Re^3: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Denis Zavelev (777)

Tue Oct 23 '12 9:20pm Re^4: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (581)

Wed Oct 24 '12 2:00am Re^5: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Denis Zavelev (565)

Wed Oct 24 '12 6:26am Re^6: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (520)

Wed Oct 24 '12 1:10pm Re^7: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Denis Zavelev (546)

Wed Nov 7 '12 2:09pm Re^8: Firefly v. 8.0.0 RC 33 build # 7420 is available for testing Alex Granovsky (575)

Wed Oct 10 '12 4:21pm Interpreting thermochemical output Adebayo A. Adeniyi (952) {2}

Wed Oct 10 '12 7:17pm Re: Interpreting thermochemical output Solntsev Pasha (703)

Wed Oct 10 '12 9:18pm Re^2: Interpreting thermochemical output Adebayo A. Adeniyi (740)

Wed Oct 10 '12 8:16pm Re: Interpreting thermochemical output Adebayo A. Adeniyi (821)

Thu Mar 28 '13 0:20am Re^3: Interpreting thermochemical output Luca Maidich (699)

Mon Oct 8 '12 6:46pm Minimum number of NSTATE required in MCSCF calculation Patrick SK Pang (625)

Mon Oct 8 '12 8:24pm Re: Minimum number of NSTATE required in MCSCF calculation Solntsev Pasha (544)
Tue Oct 9 '12 1:14am Re: Minimum number of NSTATE required in MCSCF calculation sanya (594)

Sun Oct 14 '12 8:00pm Re^2: Minimum number of NSTATE required in MCSCF calculation Patrick SK Pang (518)

Mon Oct 15 '12 2:13pm Re^3: Minimum number of NSTATE required in MCSCF calculation sanya (567)

Mon Oct 15 '12 6:49pm Re^4: Minimum number of NSTATE required in MCSCF calculation Patrick SK Pang (652)

Tue Oct 16 '12 4:52am Re^5: Minimum number of NSTATE required in MCSCF calculation sanya (513)

Mon Oct 8 '12 6:33pm MCSCF calculation with and without state averaging / merits and drawbacks Patrick SK Pang (568)

Mon Oct 8 '12 11:44pm Re: MCSCF calculation with and without state averaging / merits and drawbacks sanya (543)

Tue Oct 9 '12 4:47am Re^2: MCSCF calculation with and without state averaging / merits and drawbacks Patrick SK Pang (576)

Tue Oct 9 '12 2:44pm Re^3: MCSCF calculation with and without state averaging / merits and drawbacks sanya (597)

Tue Oct 9 '12 7:14pm Re: MCSCF calculation with and without state averaging / merits and drawbacks Wenli Zou (625)
Tue Oct 9 '12 7:45pm Re: MCSCF calculation with and without state averaging / merits and drawbacks Thomas (1029)

Fri Oct 5 '12 7:58pm MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Patrick SK Pang (570)

Fri Oct 5 '12 8:13pm Re: MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Solntsev Pasha (510)

Sat Oct 6 '12 3:54pm Re^2: MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Patrick SK Pang (549)

Sat Oct 6 '12 6:15pm Re^3: MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Solntsev Pasha (591)

Sun Oct 7 '12 4:46am Re^4: MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Patrick SK Pang (493)

Sun Oct 7 '12 7:59am Re^5: MCQDPT *** ERROR *** IN PARALLEL MODE *** ERROR *** Solntsev Pasha (625)

Fri Oct 5 '12 1:26pm Numerical gradients and CASSCF/XMQDPT2 Thomas (593)

Tue Oct 9 '12 0:25am Re: Numerical gradients and CASSCF/XMQDPT2 Alex Granovsky (636)

Wed Oct 3 '12 4:53pm NBO in Firefly Serge Pisarev (628)

Thu Oct 4 '12 7:02pm Re: NBO in Firefly Alex Granovsky (644)

Wed Oct 3 '12 2:20pm Problem of charge and multiplicity in mp2 calculation Adebayo A. Adeniyi (593)

Wed Oct 3 '12 3:53pm Re: Problem of charge and multiplicity in mp2 calculation Alex Granovsky (643)

Wed Oct 3 '12 12:11pm FOOF torsional potential Alexey Nikitin (579)

Wed Oct 3 '12 2:10pm Re: FOOF torsional potential sanya (549)

Wed Oct 3 '12 2:32pm Re^2: FOOF torsional potential Alexey Nikitin (542)

Thu Oct 4 '12 8:19pm Re^3: FOOF torsional potential Alex Granovsky (555)
Fri Oct 5 '12 2:39pm Re^3: FOOF torsional potential Alexey Nikitin (523)

Mon Oct 8 '12 9:09pm Re^4: FOOF torsional potential Alex Granovsky (537)

Tue Oct 9 '12 11:44am Re^5: FOOF torsional potential Alexey Nikitin (491)

Wed Oct 10 '12 9:36pm Re^6: FOOF torsional potential Alex Granovsky (648)

Thu Oct 11 '12 11:10am Re^7: FOOF torsional potential Alexey Nikitin (495)

Fri Oct 12 '12 0:07am Re^8: FOOF torsional potential Alex Granovsky (461)

Wed Oct 3 '12 4:37pm Re^2: FOOF torsional potential Alexey Nikitin (509)

Tue Oct 2 '12 6:59am Some questions about MCQDPT theory Solntsev Pasha (528)

Thu Oct 4 '12 8:53pm Re: Some questions about MCQDPT theory Alex Granovsky (582)

Fri Oct 5 '12 8:31am Re^2: Some questions about MCQDPT theory Solntsev Pasha (555)

Wed Oct 10 '12 10:12pm Re^3: Some questions about MCQDPT theory Alex Granovsky (738)

Tue Oct 16 '12 1:17am Re^4: Some questions about MCQDPT theory Solntsev Pasha (480)

Fri Oct 19 '12 0:57am Re^5: Some questions about MCQDPT theory Alex Granovsky (476)

Tue Oct 16 '12 5:48pm Re^4: Some questions about MCQDPT theory Solntsev Pasha (508)

Fri Oct 19 '12 2:04am Re^5: Some questions about MCQDPT theory Alex Granovsky (443)

Fri Oct 19 '12 7:10pm Re^6: Some questions about MCQDPT theory Solntsev Pasha (505)

Tue Oct 23 '12 7:00pm Re^7: Some questions about MCQDPT theory Alex Granovsky (477)

Mon Feb 4 '13 8:49pm Re^8: Some questions about MCQDPT theory Khimich (517)

Wed Feb 6 '13 0:00am Re^9: Some questions about MCQDPT theory Alex Granovsky (556)

Tue Oct 2 '12 1:30am Morokuma calculations James Mao (521)

Tue Oct 2 '12 11:13pm Re: Morokuma calculations Alex Granovsky (569)

Thu Oct 4 '12 7:17pm Re^2: Morokuma calculations James Mao (503)
Fri Oct 5 '12 10:17pm Re^2: Morokuma calculations James Mao (510)

Tue Oct 9 '12 0:35am Re^3: Morokuma calculations Alex Granovsky (501)

Tue Oct 9 '12 11:57pm Re^4: Morokuma calculations James Mao (722)

Wed Oct 10 '12 11:04pm Re^5: Morokuma calculations Alex Granovsky (527)

Mon Feb 17 '14 5:39pm Re^6: Morokuma calculations pejer (380)

Thu Feb 20 '14 8:06pm Re^7: Morokuma calculations Alex Granovsky (325)

Mon Mar 3 '14 4:35am Re^8: Morokuma calculations pejer (361)

Mon Oct 1 '12 1:02pm interaction between an electric field of circularly polarized light and a molecule Patrick SK Pang (595)

Mon Oct 1 '12 1:44pm Re: interaction between an electric field of circularly polarized light and a molecule Alex Granovsky (645)

Sun Sep 30 '12 12:58pm Firefly v. 8.0.0 RC 32 build # 7398 is available for testing Alex Granovsky (561)
Sat Sep 29 '12 12:20pm Molecule dissociation Serzhan (611)

Sat Sep 29 '12 2:40pm Re: Molecule dissociation sanya (559)
Sun Sep 30 '12 5:41pm Re: Molecule dissociation Alexei Popov (553)

Fri Sep 28 '12 11:21am mp2 calculation and memory problem. samback (667)

Fri Sep 28 '12 7:53pm Re: mp2 calculation and memory problem. Alex Granovsky (1372)

Fri Sep 28 '12 10:21am 2D Relaxed Surface Scan with MCSCF and XMCQDPT2 Panwang Zhou (698)

Sun Sep 30 '12 5:24pm Re: 2D Relaxed Surface Scan with MCSCF and XMCQDPT2 Alex Granovsky (977)

Thu Sep 27 '12 5:26am basis specification for each atom samback (563)

Fri Sep 28 '12 7:52pm Re: basis specification for each atom Alex Granovsky (532)

Wed Sep 26 '12 11:04am Start Orbitals for MCSCF Panwang Zhou (596)

Wed Sep 26 '12 3:43pm Re: Start Orbitals for MCSCF sanya (508)

Thu Sep 27 '12 0:12am Re^2: Start Orbitals for MCSCF Alex Granovsky (518)

Thu Sep 27 '12 4:49am Re^3: Start Orbitals for MCSCF Panwang Zhou (812)
Thu Sep 27 '12 5:05pm Re^3: Start Orbitals for MCSCF Panwang Zhou (633)

Thu Sep 27 '12 6:15pm Re^4: Start Orbitals for MCSCF Panwang Zhou (578)

Tue Sep 25 '12 9:57am Lack of force constants for bending vibrations in the output file Vyacheslav (526)

Wed Sep 26 '12 1:08am Re: Lack of force constants for bending vibrations in the output file Alex Granovsky (569)

Wed Sep 26 '12 12:47pm Re^2: Lack of force constants for bending vibrations in the output file Vyacheslav (498)

Wed Sep 26 '12 11:32pm Re^3: Lack of force constants for bending vibrations in the output file Alex Granovsky (532)

Thu Sep 27 '12 10:11am Re^4: Lack of force constants for bending vibrations in the output file Vyacheslav (524)

Sun Sep 30 '12 8:00pm Re^5: Lack of force constants for bending vibrations in the output file Alex Granovsky (511)

Mon Oct 1 '12 10:57am Re^6: Lack of force constants for bending vibrations in the output file Vyacheslav (672)

Tue Oct 2 '12 0:35am Re^3: Lack of force constants for bending vibrations in the output file Wenli Zou (827)

Wed Oct 3 '12 10:07am Re^4: Lack of force constants for bending vibrations in the output file Vyacheslav (567)

Thu Oct 4 '12 4:18pm Re^5: Lack of force constants for bending vibrations in the output file Vyacheslav (536)

Fri Oct 5 '12 2:23am Re^6: Lack of force constants for bending vibrations in the output file Wenli Zou (501)

Fri Oct 5 '12 1:26pm Re^7: Lack of force constants for bending vibrations in the output file Vyacheslav (482)

Fri Oct 5 '12 4:16pm Re^8: Lack of force constants for bending vibrations in the output file Vyacheslav (438)

Thu Dec 18 '14 5:33pm Re^4: Lack of force constants for bending vibrations in the output file luca (218)

Thu Sep 20 '12 4:23pm regression in B3LYP with rc30/rc31 Daniil Bratashov (591)

Thu Sep 20 '12 4:25pm Re: regression in B3LYP with rc30/rc31 Daniil Bratashov (612)

Thu Sep 20 '12 4:43pm Re^2: regression in B3LYP with rc30/rc31 Alex Granovsky (610)

Sat Sep 22 '12 0:02am Re^3: regression in B3LYP with rc30/rc31 Daniil Bratashov (526)

Sat Sep 22 '12 7:37pm Re^4: regression in B3LYP with rc30/rc31 Alex Granovsky (531)

Thu Sep 20 '12 2:13pm Firefly v. 8.0.0 RC 31 build # 7346 is available for testing Alex Granovsky (773)
Mon Sep 17 '12 4:21pm MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Patrick SK Pang (608)

Mon Sep 17 '12 9:31pm Re: MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Alex Granovsky (598)

Wed Sep 19 '12 3:08am Re^2: MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Patrick SK Pang (680)

Thu Sep 20 '12 4:20pm Re^3: MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Alex Granovsky (675)

Thu Sep 20 '12 5:21pm Re^4: MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Patrick SK Pang (685)

Sat Sep 22 '12 7:32pm Re^5: MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS Alex Granovsky (550)

Mon Sep 17 '12 3:21pm Firefly v. 8.0.0 RC 30 build # 7341 is available for testing Alex Granovsky (587)

Tue Sep 18 '12 8:49pm Re: Firefly v. 8.0.0 RC 30 build # 7340 is available for testing sanya (626)

Thu Sep 20 '12 0:05am Re^2: Firefly v. 8.0.0 RC 30 build # 7340 is available for testing sanya (592)

Sun Sep 16 '12 7:15am MP2 Natural orbitals for non RHF? Solntsev Pasha (748)

Sun Sep 16 '12 4:58pm Re: MP2 Natural orbitals for non RHF? Alex Granovsky (742)

Sat Sep 15 '12 1:46pm Speeding up ALTTRF during XMCQDPT2 calculations Thomas (717)

Sat Sep 15 '12 11:58pm Re: Speeding up ALTTRF during XMCQDPT2 calculations Alex Granovsky (799)

Sun Sep 16 '12 4:49pm Re^2: Speeding up ALTTRF during XMCQDPT2 calculations Alex Granovsky (611)

Sun Sep 16 '12 4:56pm Re^3: Speeding up ALTTRF during XMCQDPT2 calculations Alex Granovsky (729)
Sun Sep 16 '12 7:57pm Re^3: Speeding up ALTTRF during XMCQDPT2 calculations Thomas (589)

Sun Sep 16 '12 9:57pm Re^4: Speeding up ALTTRF during XMCQDPT2 calculations Alex Granovsky (612)

Tue Sep 18 '12 11:09am Re^5: Speeding up ALTTRF during XMCQDPT2 calculations Thomas (526)

Thu Sep 20 '12 3:33pm Re^6: Speeding up ALTTRF during XMCQDPT2 calculations Alex Granovsky (628)

Wed Sep 12 '12 5:49pm Some more news for beta-testers Alex Granovsky (576)
Mon Sep 10 '12 5:23pm Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant Serge Pisarev (553)

Tue Sep 11 '12 7:24pm Re: Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant Alex Granovsky (488)

Wed Sep 12 '12 5:46pm Re^2: Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant Alex Granovsky (519)

Mon Sep 17 '12 5:16pm Re^3: Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant Serge Pisarev (619)

Mon Sep 17 '12 9:10pm Re^4: Testing the Firefly v.8 RC build #7317 against v.7.1.G build #5618 in NT MPICH SMP variant Alex Granovsky (503)

Wed Sep 19 '12 6:20pm Testing the Firefly v.8 RC build #7341 in NT MPICH SMP variant Serge Pisarev (553)

Thu Sep 20 '12 2:59pm Re: Testing the Firefly v.8 RC build #7341 in NT MPICH SMP variant Alex Granovsky (551)

Fri Sep 7 '12 3:25pm Error concerning " FAILURE TO LOCATE STATIONARY POINT" Danas (581)

Fri Sep 7 '12 3:49pm Re: Error concerning " FAILURE TO LOCATE STATIONARY POINT" sanya (558)

Fri Sep 7 '12 4:41pm Re^2: Error concerning " FAILURE TO LOCATE STATIONARY POINT" Danas (493)

Fri Sep 7 '12 5:49pm Re^3: Error concerning " FAILURE TO LOCATE STATIONARY POINT" Alex Granovsky (501)

Fri Sep 7 '12 10:39am Firefly8 parallel (MPICH) does not work - SOLVED Dmitry (715)

Fri Sep 7 '12 1:40pm Re: Firefly8 parallel (MPICH) does not work Alex Granovsky (641)

Fri Sep 7 '12 3:43pm Re^2: Firefly8 parallel (MPICH) does not work Dmitry (709)

Tue Sep 4 '12 7:19pm Insufficient memory in analytic Hessian calculation Patrick SK Pang (524)

Wed Sep 5 '12 1:13pm Re: Insufficient memory in analytic Hessian calculation Alex Granovsky (557)

Sun Sep 2 '12 7:20pm Interstate crossing in FIREFLY Diver (690)

Wed Sep 5 '12 1:01pm Re: Interstate crossing in FIREFLY Alex Granovsky (581)

Fri Aug 31 '12 9:53pm $smp, $p2p,... parallel options for Firefly 8 Pablo Vitoria (632)

Wed Sep 5 '12 1:10pm Re: $smp, $p2p,... parallel options for Firefly 8 Alex Granovsky (766)

Fri Aug 31 '12 3:32pm Very strange UHF Chlorine energy obained by Firefly under cc-PV5Z basis ganymede (662)

Fri Aug 31 '12 4:37pm Re: Very strange UHF Chlorine energy obained by Firefly under cc-PV5Z basis Alex Granovsky (743)

Thu Aug 30 '12 3:24pm Some news on public beta test program, Firefly version 8.0.0 RC Alex Granovsky (594)
Wed Aug 29 '12 7:37pm CUDA Runtime Extension Error? Farid (700)

Wed Aug 29 '12 9:46pm Re: CUDA Runtime Extension Error? Alex Granovsky (633)

Wed Aug 29 '12 4:12am P2P interface library error Farid (654)

Wed Aug 29 '12 1:54pm Re: P2P interface library error Alex Granovsky (741)

Wed Aug 29 '12 7:43pm Re^2: P2P interface library error Farid (809)

Mon Aug 27 '12 8:09pm CASSCF with ECP signal 11 problem Solntsev Pasha (675)

Wed Aug 29 '12 1:47pm Re: CASSCF with ECP signal 11 problem Alex Granovsky (519)

Wed Aug 29 '12 8:49pm Re^2: CASSCF with ECP signal 11 problem Alex Granovsky (640)

Mon Aug 27 '12 5:37pm AMD Bulldozer keywords/settings Chrisof Holzer (660)

Wed Aug 29 '12 2:05pm Re: AMD Bulldozer keywords/settings Alex Granovsky (672)

Sat Aug 18 '12 5:49pm Raman tensor and raman activity calculation Siarhei (841)

Sat Aug 18 '12 6:59pm Re: Raman tensor and raman activity calculation Alex Granovsky (894)

Sat Aug 18 '12 8:49pm Re^2: Raman tensor and raman activity calculation Siarhei (847)

Thu Aug 16 '12 10:36pm Trying to run firefly on 550TiNvidia GPU Eduardo Lemos de Sa (726)

Fri Aug 17 '12 9:22pm Re: Trying to run firefly on 550TiNvidia GPU Alex Granovsky (984)

Thu Aug 16 '12 1:38pm The energy shifts in XMCQDPT calculation. Serzhan (651)

Thu Aug 16 '12 2:13pm Re: The energy shifts in XMCQDPT calculation. sanya (486)

Thu Aug 16 '12 6:05pm Re^2: The energy shifts in XMCQDPT calculation. Serzhan (511)

Thu Aug 16 '12 8:47pm Re^3: The energy shifts in XMCQDPT calculation. Alex Granovsky (696)
Fri Aug 17 '12 1:57am Re^3: The energy shifts in XMCQDPT calculation. sanya (599)

Fri Aug 17 '12 7:53pm Re^4: The energy shifts in XMCQDPT calculation. Alex Granovsky (632)

Wed Aug 15 '12 5:02pm Failure while optimizing Danas (575)

Wed Aug 15 '12 5:38pm Re: Failure while optimizing Solntsev Pasha (557)

Fri Aug 24 '12 6:07pm Re^2: Failure while optimizing Danas (606)

Fri Aug 24 '12 6:10pm Re^3: Failure while optimizing Danas (552)

Wed Aug 29 '12 2:28pm Re^4: Failure while optimizing Alex Granovsky (579)

Wed Aug 29 '12 2:31pm Re^3: Failure while optimizing Alex Granovsky (755)

Sun Aug 12 '12 10:29pm TUTORIAL. Configuration of Firelfy 8 to run with OpenMPI. Solntsev Pasha (897)

Tue Aug 14 '12 8:14am Re: TUTORIAL. Configuration of Firelfy 8 to run with OpenMPI. Alex Granovsky (578)

Fri Aug 10 '12 6:19pm FF with OpenMPI: Segmentation fault (core dumped) Eldar Mamin (1001)

Fri Aug 10 '12 7:48pm Re: FF with OpenMPI: Segmentation fault (core dumped) Alex Granovsky (899)

Tue Aug 14 '12 2:09pm Re^2: FF with OpenMPI: Segmentation fault (core dumped) Eldar Mamin (835)

Sun Aug 5 '12 1:16am Version out of date, so it says Formslip (641)

Sun Aug 5 '12 6:54am Re: Version out of date, so it says Solntsev Pasha (503)

Sat Aug 4 '12 11:33pm Increase the number of spheres in the PCM Alexandr (576)

Mon Aug 6 '12 2:41pm Re: Increase the number of spheres in the PCM Alex Granovsky (598)

Wed Aug 1 '12 5:01pm memory availability ! Masoud Nahali (576)

Wed Aug 1 '12 6:55pm Re: memory availability ! Alex Granovsky (736)

Wed Aug 1 '12 2:21am Error is some BENCH tests Brian Duke (488)

Wed Aug 1 '12 1:14pm Re: Error is some BENCH tests Alex Granovsky (515)

Mon Jul 30 '12 7:17pm New DFT functionals Balazs Komjati (585)

Wed Aug 1 '12 12:49pm Re: New DFT functionals Thomas (988)

Sun Jul 29 '12 7:29pm active logical cores Masoud Nahali (509)

Sun Jul 29 '12 10:56pm Re: active logical cores Alex Granovsky (629)

Sun Jul 29 '12 5:47am How to use Firefly 8.0.0 to do a numerical gradients optimization? ganymede (552)

Sun Jul 29 '12 10:15pm Re: How to use Firefly 8.0.0 to do a numerical gradients optimization? Alex Granovsky (661)

Thu Jul 26 '12 6:54pm cannot execute the executable Eldar Mamin (588)

Thu Jul 26 '12 7:56pm Re: cannot execute the executable Solntsev Pasha (562)

Thu Jul 26 '12 8:30pm Re^2: cannot execute the executable Eldar Mamin (484)

Thu Jul 26 '12 8:50pm Re^3: cannot execute the executable Solntsev Pasha (769)

Fri Jul 27 '12 11:44am Re^4: cannot execute the executable Eldar Mamin (518)

Fri Jul 27 '12 1:23pm Re^5: cannot execute the executable Eldar Mamin (540)

Fri Jul 27 '12 1:27pm Re^6: cannot execute the executable Alex Granovsky (587)

Thu Jul 26 '12 7:10am Probably a bug in build #7181 or problem with parameters Solntsev Pasha (521)

Thu Jul 26 '12 7:13am Re: Probably a bug in build #7181 or problem with parameters Solntsev Pasha (596)
Fri Jul 27 '12 2:19pm Re: Probably a bug in build #7181 or problem with parameters Alex Granovsky (421)

Fri Jul 27 '12 9:50pm Re^2: Probably a bug in build #7181 or problem with parameters Solntsev Pasha (496)

Wed Jul 25 '12 9:01pm The public beta test program for Firefly version 8.0.0 RC is now open! Alex Granovsky (543)
Sun Jul 22 '12 6:06pm MacMolPlt does not work with Firefly output anymore? Dmitry (516)

Mon Jul 23 '12 6:26am Re: MacMolPlt does not work with Firefly output anymore? Solntsev Pasha (560)

Mon Jul 23 '12 7:53am Re^2: MacMolPlt does not work with Firefly output anymore? Dmitry (575)

Fri Jul 20 '12 7:06am CI VECTORS PRINTOUT for FF8 build 7049 Solntsev Pasha (575)

Fri Jul 20 '12 1:49pm Re: CI VECTORS PRINTOUT for FF8 build 7049 Alex Granovsky (494)

Thu Jun 28 '12 2:22pm MCSCF convergence problem manoj (631)

Sat Jun 30 '12 7:52pm Re: MCSCF convergence problem Alex Granovsky (586)

Mon Jun 25 '12 10:08am Interpretation of spin-orbit calculations Shurick (727)

Tue Jun 26 '12 4:37pm Re: Interpretation of spin-orbit calculations Wenli Zou (631)

Tue Jun 19 '12 4:10am ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Ritesh (1121)

Tue Jun 19 '12 10:42am Re: ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Thomas (520)

Tue Jun 19 '12 2:26pm Re^2: ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Ritesh (555)

Tue Jun 19 '12 2:58pm Re^3: ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Luca Maidich (496)

Sun Jul 22 '12 10:31am Re^4: ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Ritesh (722)

Tue Jul 24 '12 0:57am Re^5: ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Luca Maidich (550)

Tue Jul 24 '12 2:29pm Re^6: ILLEGAL GENERAL BASIS FUNCTION REQUESTED. Ritesh (472)

Tue Jun 19 '12 3:29am Value for ISTSYM Solntsev Pasha (500)

Wed Jun 20 '12 11:13pm Re: Value for ISTSYM Alex Granovsky (504)

Thu Jun 21 '12 11:22pm Re^2: Value for ISTSYM Solntsev Pasha (553)

Sat Jun 23 '12 2:54pm Re^3: Value for ISTSYM Alex Granovsky (591)

Sun Jun 17 '12 5:32am problem in finding the charge density Gomathi (658)

Sun Jun 17 '12 9:45pm Re: problem in finding the charge density Masoud Nahali (534)

Mon Jun 18 '12 9:52am Re^2: problem in finding the charge density Alex Granovsky (508)

Mon Jun 18 '12 6:38pm Re^3: problem in finding the charge density Gomathi (537)

Mon Jun 18 '12 6:52pm Re^4: problem in finding the charge density Thomas (571)

Tue Jun 19 '12 6:25pm Re^5: problem in finding the charge density Gomathi (605)

Thu Jun 14 '12 6:39am CASSCF and memory. Once again. Solntsev Pasha (610)

Thu Jun 14 '12 3:29pm Re: CASSCF and memory. Once again. sanya (585)

Thu Jun 14 '12 6:07pm Re^2: CASSCF and memory. Once again. Solntsev Pasha (506)

Thu Jun 14 '12 10:02pm Re^3: CASSCF and memory. Once again. sanya (476)

Mon Jun 18 '12 2:44pm Re: CASSCF and memory. Once again. Alex Granovsky (498)

Wed Jun 20 '12 11:31pm Re^2: CASSCF and memory. Once again. Alex Granovsky (496)

Tue Jun 5 '12 5:32pm problem in optimizing the geometry Gomathi (618)

Wed Jun 6 '12 3:00pm Re: problem in optimizing the geometry Pavel Strashnov (522)

Thu Jun 7 '12 8:06pm Re^2: problem in optimizing the geometry Gomathi (515)

Fri Jun 8 '12 1:22am Re^3: problem in optimizing the geometry Pavel Strashnov (584)

Sat Jun 9 '12 7:39pm Re^4: problem in optimizing the geometry Gomathi (522)

Mon Jun 18 '12 6:40pm Re^5: problem in optimizing the geometry Gomathi (1016)

Fri Jun 1 '12 9:27am Strategies for locating equilibrium geometry David (731)

Fri Jun 1 '12 12:48pm Re: Strategies for locating equilibrium geometry Richard (799)

Fri Jun 1 '12 1:57am SCF convergence and relaxation (a minor comment) ! Masoud Nahali (1258)

Mon Jun 18 '12 1:48am Re: SCF convergence and relaxation (a minor comment) ! Alex Granovsky (612)

Tue May 22 '12 2:37pm Problem with transition metal complex optimization pruthvish (881)

Wed May 23 '12 11:11am Re: Problem with transition metal complex optimization sanya (681)

Mon May 14 '12 1:33pm Problems with orbitals reading Milanovsky (902)

Tue May 15 '12 4:12pm Re: Problems with orbitals reading Pedro Silva (521)

Tue May 15 '12 4:32pm Re^2: Problems with orbitals reading Milanovsky (587)

Tue May 15 '12 10:58pm Re^3: Problems with orbitals reading Alex Granovsky (552)

Tue May 8 '12 11:28pm Problem with parallel execution pruthvish (669)

Wed May 9 '12 4:49pm Re: Problem with parallel execution sanya (485)

Wed May 9 '12 8:01pm Re^2: Problem with parallel execution Alex Granovsky (555)

Wed May 9 '12 11:40pm Re^3: Problem with parallel execution pruthvish (513)

Thu May 10 '12 1:29am Re^4: Problem with parallel execution Alex Granovsky (477)

Sat May 12 '12 0:43am Re^5: Problem with parallel execution Alex Granovsky (514)

Sat May 19 '12 10:09pm Re^6: Problem with parallel execution pruthvish (454)

Mon May 7 '12 4:55pm Dissociation of H2CO3 William Decker (770)

Tue May 8 '12 12:52pm Re: Dissociation of H2CO3, Bernhard Dick (654)

Tue May 8 '12 8:49pm Re^2: Dissociation of H2CO3, sanya (536)

Wed May 9 '12 8:58am Re: Dissociation of H2CO3 John McKelvey (554)

Tue Apr 24 '12 12:58pm Imaginary Frequency for the suggested stable geometry Adebayo A. Adeniyi (666)

Thu Apr 26 '12 7:32pm Re: Imaginary Frequency for the suggested stable geometry Alex Granovsky (864)

Thu Apr 26 '12 10:39pm Re^2: Imaginary Frequency for the suggested stable geometry Adebayo A. Adeniyi (584)

Mon Apr 30 '12 1:48am Re^3: Imaginary Frequency for the suggested stable geometry Alex Granovsky (758)

Mon Apr 30 '12 9:48am Re^4: Imaginary Frequency for the suggested stable geometry Adebayo A. Adeniyi (884)

Mon Apr 30 '12 4:38pm Re^5: Imaginary Frequency for the suggested stable geometry Alex Granovsky (732)

Sun Apr 22 '12 1:30pm relaxed surface scan, error Slava (825)

Sun Apr 22 '12 7:47pm Re: relaxed surface scan, error Luca Maidich (579)

Mon Apr 23 '12 1:29pm Re^2: relaxed surface scan, error Slava (512)

Mon Apr 23 '12 7:28pm Re^3: relaxed surface scan, error Alex Granovsky (502)

Thu Apr 26 '12 3:45pm Re: relaxed surface scan, error Pavel Strashnov (492)

Fri Apr 20 '12 4:11pm About the conical intersection optimization Panwang Zhou (536)

Fri Apr 20 '12 6:26pm Re: About the conical intersection optimization Thomas (684)

Mon Apr 23 '12 3:00pm Re^2: About the conical intersection optimization Panwang Zhou (577)

Mon Apr 23 '12 7:27pm Re^3: About the conical intersection optimization Alex Granovsky (856)

Sun Apr 15 '12 5:32pm Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Wibren Oosterbaan (616)

Mon Apr 16 '12 3:13pm Re: Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Luca Maidich (493)

Sun Apr 22 '12 6:45pm Re^2: Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Alex Granovsky (508)

Sun Apr 29 '12 4:13pm Re^3: Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Wibren Oosterbaan (602)

Mon Apr 30 '12 1:54am Re^4: Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? Alex Granovsky (681)

Sun Apr 22 '12 11:46pm Re: Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB? sanya (476)

Fri Apr 13 '12 5:40pm Error: non positive-defined subspace TD matrix! Solntsev Pasha (615)

Sat Apr 14 '12 0:19am Re: Error: non positive-defined subspace TD matrix! Alex Granovsky (570)

Tue Apr 10 '12 11:36am SCF convergence problems krystel (626)

Wed Apr 11 '12 11:36am Re: SCF convergence problems Luca Maidich (896)
Sun Apr 22 '12 7:37pm Re: SCF convergence problems Alex Granovsky (567)

Thu Mar 29 '12 2:29am TDDFT with ECP Solntsev Pasha (690)

Fri Mar 30 '12 12:40pm Re: TDDFT with ECP Alex Granovsky (655)

Sun Apr 1 '12 6:51pm Re^2: TDDFT with ECP Solntsev Pasha (630)

Tue Mar 27 '12 10:19am Restarting VIbrational Calculation when $FORCE has been omitted David (660)

Tue Mar 27 '12 10:07pm Re: Restarting VIbrational Calculation when $FORCE has been omitted Thomas (969)
Sun Apr 22 '12 11:13pm Re: Restarting VIbrational Calculation when $FORCE has been omitted sanya (563)

Thu May 3 '12 10:16am Re^2: Restarting VIbrational Calculation when $FORCE has been omitted David (606)

Fri May 4 '12 1:06am Re^3: Restarting VIbrational Calculation when $FORCE has been omitted sanya (826)

Sat Mar 24 '12 10:57pm Ga-OH2 system with ECP for Ga Vladislav Ivanistsev (657)

Fri Mar 30 '12 1:00pm Re: Ga-OH2 system with ECP for Ga Alex Granovsky (482)

Sun Apr 1 '12 2:33am Re^2: Ga-OH2 system with ECP for Ga Alex Granovsky (477)

Mon Apr 16 '12 5:26pm Re^3: Ga-OH2 system with ECP for Ga Vladislav Ivanistsev (467)

Tue Apr 17 '12 1:57am Re^4: Ga-OH2 system with ECP for Ga Andrei V Scherbinin (556)

Sat Mar 24 '12 5:49am SCF Convergence Problem in a single energy calculation Gilbert_Guo (710)

Sat Mar 24 '12 5:54am Re: SCF Convergence Problem in a single energy calculation Gilbert_Guo (502)

Fri Mar 30 '12 8:27pm Re^2: SCF Convergence Problem in a single energy calculation Alex Granovsky (529)

Sat Mar 31 '12 5:01am Re^3: SCF Convergence Problem in a single energy calculation Gilbert_Guo (600)

Sat Mar 31 '12 5:02pm Re^4: SCF Convergence Problem in a single energy calculation Alex Granovsky (612)

Thu Mar 22 '12 5:59pm Update for DFT-D testers Alex Granovsky (629)
Mon Mar 19 '12 4:10pm SCF convergence problems for CdS nanocluster in DFT-BLYP framework eburresi (620)

Wed Mar 21 '12 9:13am Re: SCF convergence problems for CdS nanocluster in DFT-BLYP framework Alex Granovsky (565)
Fri Mar 23 '12 1:09am Re: SCF convergence problems for CdS nanocluster in DFT-BLYP framework Andrei V Scherbinin (1206)

Tue Mar 27 '12 3:33pm Re^2: SCF convergence problems for CdS nanocluster in DFT-BLYP framework emiliano (740)

Sat Mar 10 '12 5:34pm SCMCF convergence problems Andrey (855)

Wed Mar 14 '12 2:02am Re: MCSCF convergence problems Alex Granovsky (932)

Wed Mar 14 '12 11:53am Re^2: MCSCF convergence problems Andrey (581)

Wed Mar 14 '12 4:40pm Re^3: MCSCF convergence problems Alex Granovsky (505)

Sat Mar 17 '12 4:59pm Re^4: MCSCF convergence problems Andrey (623)

Thu Mar 8 '12 5:44am Spin Contamination reggie (738)

Fri Mar 9 '12 12:25pm Re: Spin Contamination Alex Granovsky (924)
Fri Mar 9 '12 4:31pm Re: Spin Contamination sanya (629)
Sun Mar 11 '12 12:20pm Re: Spin Contamination Alex Granovsky (549)

Wed Mar 7 '12 1:40pm Gaussian Input File reggie (679)

Wed Mar 7 '12 2:55pm Re: Gaussian Input File Alex Granovsky (551)

Wed Mar 7 '12 3:59pm Re^2: Gaussian Input File reggie (625)

Sun Mar 4 '12 9:42am Abstract Modification gensz (687)
Sat Mar 3 '12 5:25pm DFT-D Alex Granovsky (637)

Sun Mar 4 '12 2:11pm Re: DFT-D sanya (649)

Sun Mar 4 '12 7:02pm Re^2: DFT-D Alex Granovsky (1055)

Mon Mar 5 '12 0:03am Re^3: DFT-D sanya (866)

Thu Mar 1 '12 6:20pm Want to increase memory kaushik hatua (729)

Fri Mar 2 '12 3:06pm Re: Want to increase memory Alex Granovsky (716)

Sat Mar 3 '12 5:54am Re^2: Want to increase memory kaushik hatua (774)

Sat Mar 3 '12 1:10pm Re^3: Want to increase memory Alex Granovsky (612)

Tue Feb 28 '12 4:12pm Free-radical optimization in Mp2 gensz (562)

Wed Feb 29 '12 12:37pm Re: Free-radical optimization in Mp2 Alex Granovsky (602)

Fri Mar 2 '12 5:22am Re^2: Free-radical optimization in Mp2 gensz (549)

Fri Mar 2 '12 9:36pm Re^3: Free-radical optimization in Mp2 sanya (921)

Fri Mar 2 '12 10:13pm Re^4: Free-radical optimization in Mp2 sanya (551)

Mon Feb 27 '12 4:42pm WF identification after MCSCF calculations Andrey (571)

Mon Feb 27 '12 5:34pm Re: WF identification after MCSCF calculations Thomas (744)

Mon Feb 27 '12 8:36pm Re^2: WF identification after MCSCF calculations Alex Granovsky (820)

Tue Feb 28 '12 6:43am Re^3: WF identification after MCSCF calculations Andrey (480)

Tue Feb 28 '12 2:27pm Re^4: WF identification after MCSCF calculations Alex Granovsky (531)

Mon Feb 27 '12 7:54pm Re: WF identification after MCSCF calculations Alex Granovsky (463)

Mon Feb 27 '12 5:20am how to increase memory in MP2 run kaushik hatua (569)

Mon Feb 27 '12 6:46pm Re: how to increase memory in MP2 run Alex Granovsky (561)

Thu Mar 1 '12 6:39pm Re^2: how to increase memory in MP2 run kaushik hatua (572)

Sun Feb 26 '12 6:31pm Monomer Structure is distorted during the single point run for Morokuma analysis manoj (769)

Mon Feb 27 '12 7:51pm Re: Monomer Structure is distorted during the single point run for Morokuma analysis Alex Granovsky (521)

Fri Feb 24 '12 8:43am Multiplicity gensz (654)

Mon Feb 27 '12 6:54pm Re: Multiplicity Alex Granovsky (889)

Tue Feb 21 '12 1:49pm MCSCF calculations stop without any message Mikhail (540)

Wed Feb 22 '12 8:28pm Re: MCSCF calculations stop without any message Alex Granovsky (506)

Fri Feb 24 '12 2:26pm Re^2: MCSCF calculations stop without any message Mikhail (489)

Mon Feb 27 '12 8:47pm Re^3: MCSCF calculations stop without any message Alex Granovsky (552)

Tue Feb 21 '12 9:01am how to exclude certain frequencies Eldar Mamin (575)

Wed Feb 22 '12 8:39pm Re: how to exclude certain frequencies Alex Granovsky (598)

Mon Feb 20 '12 11:30pm TS in a Isomerization with transition metals. martha barajas (547)

Tue Feb 21 '12 2:30pm Re: TS in a Isomerization with transition metals. Thomas (845)

Sat Feb 18 '12 0:51am SCF Convergence Problem during the Morokuma Decomposition Analysis manoj (1365)

Mon Feb 20 '12 12:16pm Re: SCF Convergence Problem during the Morokuma Decomposition Analysis Alex Granovsky (754)

Fri Feb 17 '12 9:41pm Preferred Method with Firefly for Exploring Charge Density and Resonance with Substituted Aromatics Thomas Patko (685)

Mon Feb 20 '12 12:18pm Re: Preferred Method with Firefly for Exploring Charge Density and Resonance with Substituted Aromatics Alex Granovsky (526)

Thu Feb 16 '12 3:14am TS in a Isomerization with transition metals. martha barajas (737)

Thu Feb 16 '12 6:59am Re: TS in a Isomerization with transition metals. gensz (689)

Tue Feb 14 '12 5:34am FATAL ERROR OPENING FILE BASIS.LIB kaushik hatua (629)

Tue Feb 14 '12 11:41am Re: FATAL ERROR OPENING FILE BASIS.LIB Thomas (487)
Tue Feb 14 '12 3:02pm Re: FATAL ERROR OPENING FILE BASIS.LIB Pavel Strashnov (511)
Tue Feb 14 '12 6:06pm Re: FATAL ERROR OPENING FILE BASIS.LIB Thomas (927)

Tue Feb 14 '12 4:29am irc calculation gensz (633)

Tue Feb 14 '12 8:29pm Re: irc calculation Luca Maidich (572)

Wed Feb 15 '12 4:19am Re^2: irc calculation gensz (528)
Wed Feb 15 '12 2:23pm Re^2: irc calculation gensz (581)

Wed Feb 15 '12 2:57pm Re^3: irc calculation Luca Maidich (542)

Wed Feb 15 '12 6:03pm Re^4: irc calculation gensz (1675)

Wed Feb 15 '12 8:49pm Re^5: irc calculation Luca Maidich (571)

Thu Feb 16 '12 3:09am Re^6: irc calculation gensz (511)

Thu Feb 16 '12 3:52pm Re^7: irc calculation Luca Maidich (532)

Fri Feb 17 '12 1:56am Re^8: irc calculation gensz (1245)

Fri Feb 17 '12 4:34pm Re^9: irc calculation Luca Maidich (660)

Tue Feb 14 '12 4:26am G2MP2 calculation gensz (730)

Thu Feb 16 '12 2:17pm Re: G2MP2 calculation Alex Granovsky (597)

Mon Feb 13 '12 7:02pm ILLEGAL BASIS FUNCTION REQUESTED gensz (631)

Tue Feb 14 '12 1:07am Re: ILLEGAL BASIS FUNCTION REQUESTED sanya (584)

Tue Feb 14 '12 4:07am Re^2: ILLEGAL BASIS FUNCTION REQUESTED gensz (511)

Tue Feb 14 '12 4:39am Re^3: ILLEGAL BASIS FUNCTION REQUESTED sanya (1494)

Tue Feb 14 '12 5:28am Re^4: ILLEGAL BASIS FUNCTION REQUESTED gensz (715)

Tue Feb 14 '12 2:29pm Re^5: ILLEGAL BASIS FUNCTION REQUESTED sanya (1539)

Mon Feb 13 '12 MP2/6-311G** gensz (807)

Mon Feb 13 '12 3:00pm Re: MP2/6-311G** sanya (687)

Mon Feb 13 '12 3:58pm Re^2: MP2/6-311G** gensz (864)

Tue Feb 14 '12 1:02am Re^3: MP2/6-311G** sanya (803)

Tue Feb 14 '12 5:13am Re^4: MP2/6-311G** gensz (660)

Sat Mar 3 '12 3:55am Re^3: MP2/6-311G** gensz (800)

Tue Feb 14 '12 4:34pm Re: MP2/6-311G** gensz (699)

Mon Feb 20 '12 12:25pm Re^2: MP2/6-311G** Alex Granovsky (1060)

Mon Feb 13 '12 8:21am How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? gensz (991)

Tue Feb 14 '12 1:09am Re: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? Thomas (2220)
Tue Feb 14 '12 1:11am Re: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? sanya (1166)

Sun Feb 19 '12 5:21am Re^2: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? gensz (813)

Mon Feb 20 '12 12:27pm Re^3: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? Alex Granovsky (1150)

Wed May 22 '13 6:53am Re^4: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? Leira Ruth A. F. (597)

Wed May 22 '13 3:12pm Re^5: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? Pedro Silva (646)

Wed May 22 '13 4:55pm Re^6: How to calculate Gibbs-free energy, enthalpy and entropy change in firefly? Leira Ruth A. F. (589)

Thu Feb 9 '12 5:51pm Limit on number of cores Vyacheslav (611)

Fri Feb 10 '12 9:00am Re: Limit on number of cores Alex Granovsky (558)

Fri Feb 10 '12 11:10am Re^2: Limit on number of cores Vyacheslav (503)

Fri Feb 10 '12 3:20pm Re^3: Limit on number of cores Vyacheslav (481)

Fri Feb 10 '12 3:40pm Re^4: Limit on number of cores Alex Granovsky (479)

Fri Feb 10 '12 3:36pm Re^3: Limit on number of cores Alex Granovsky (480)

Fri Feb 10 '12 5:05pm Re^4: Limit on number of cores Vyacheslav (629)

Fri Feb 10 '12 6:00pm Re^5: Limit on number of cores Alex Granovsky (459)

Fri Feb 10 '12 6:19pm Re^6: Limit on number of cores Vyacheslav (469)

Tue Feb 14 '12 12:12pm Re^7: Limit on number of cores Vyacheslav (489)

Tue Feb 14 '12 8:55pm Re^8: Limit on number of cores Alex Granovsky (433)

Wed Feb 15 '12 4:22pm Re^9: Limit on number of cores Vyacheslav (494)
Wed Feb 15 '12 7:47pm Re^9: Limit on number of cores Alex Granovsky (544)
Thu Feb 16 '12 11:17am Re^9: Limit on number of cores Vyacheslav (428)
Thu Feb 16 '12 12:29pm Re^9: Limit on number of cores Alex Granovsky (459)
Thu Feb 16 '12 3:56pm Re^9: Limit on number of cores Vyacheslav (444)
Thu Feb 16 '12 5:45pm Re^9: Limit on number of cores Alex Granovsky (502)
Fri Feb 17 '12 9:47pm Re^9: Limit on number of cores Vyacheslav (463)

Thu Feb 9 '12 5:48pm Memory shortage Vyacheslav (661)

Fri Feb 10 '12 1:40am Re: Memory shortage sanya (506)
Fri Feb 10 '12 8:47am Re: Memory shortage Alex Granovsky (517)

Fri Feb 10 '12 11:22am Re^2: Memory shortage Vyacheslav (539)
Fri Feb 10 '12 1:00pm Re^2: Memory shortage Vyacheslav (521)

Fri Feb 10 '12 3:53pm Re^3: Memory shortage Alex Granovsky (457)

Fri Feb 10 '12 6:11pm Re^4: Memory shortage Vyacheslav (432)

Sat Feb 11 '12 11:51am Re^5: Memory shortage Vyacheslav (465)

Tue Feb 14 '12 9:05pm Re^6: Memory shortage Alex Granovsky (460)

Tue Feb 14 '12 9:01pm Re^5: Memory shortage Alex Granovsky (473)

Thu Feb 16 '12 5:04pm Re^7: Memory shortage Vyacheslav (423)

Mon Feb 20 '12 12:39pm Re^8: Memory shortage Alex Granovsky (511)

Sat Feb 4 '12 7:52pm mpich fully STATICALLY linked version of firefly Slava (554)

Sun Feb 5 '12 7:10pm Re: mpich fully STATICALLY linked version of firefly Alex Granovsky (407)

Mon Feb 6 '12 2:25pm Re^2: mpich fully STATICALLY linked version of firefly Slava (416)

Tue Feb 7 '12 3:06pm Re^3: mpich fully STATICALLY linked version of firefly Alex Granovsky (478)

Fri Jan 27 '12 9:43pm question about FORCE input Eldar Mamin (477)

Wed Feb 1 '12 2:03pm Re: question about FORCE input sanya (669)

Mon Jan 23 '12 vibratinal analysis Eldar Mamin (601)

Mon Jan 23 '12 2:16pm Re: vibratinal analysis Eldar Mamin (630)

Wed Feb 1 '12 2:05pm Re^2: vibratinal analysis sanya (505)

Thu Jan 19 '12 8:14am Maple interface to Firefly Andriy Zhugayevych (589)
Fri Jan 13 '12 9:30am The question about the memory usage of Firefly Gilbert_Guo (615)

Fri Jan 13 '12 2:15pm Re: The question about the memory usage of Firefly Gena (624)

Fri Jan 13 '12 3:58am ATTEMPTING A BOGUS READ OF A DAF RECORD andy yang (947)

Fri Jan 13 '12 5:15pm Re: ATTEMPTING A BOGUS READ OF A DAF RECORD Alex Granovsky (965)

Wed Jan 11 '12 7:51pm Interpretation of CASSCF/XMCQDPT results Gena (1167)

Thu Jan 12 '12 2:09am Re: Interpretation of CASSCF/XMCQDPT results sanya (640)

Thu Jan 12 '12 2:24am Re^2: Interpretation of CASSCF/XMCQDPT results Gena (536)

Thu Jan 12 '12 5:43pm Re: Interpretation of CASSCF/XMCQDPT results Alex Granovsky (645)

Thu Jan 12 '12 7:18pm Re^2: Interpretation of CASSCF/XMCQDPT results Gena (834)
Fri Jan 13 '12 1:49am Re^2: Interpretation of CASSCF/XMCQDPT results sanya (532)

Fri Jan 13 '12 2:18am Re^3: Interpretation of CASSCF/XMCQDPT results Gena (529)

Fri Jan 13 '12 4:14am Re^4: Interpretation of CASSCF/XMCQDPT results sanya (521)
Fri Jan 13 '12 7:16pm Re^4: Interpretation of CASSCF/XMCQDPT results Alex Granovsky (591)

Mon Dec 19 '11 2:09pm Question about analytical/numerical DFT hessian Marco Lombardo (1022)

Mon Dec 19 '11 4:14pm Re: Question about analytical/numerical DFT hessian Gena (918)

Mon Dec 19 '11 5:34pm Re^2: Question about analytical/numerical DFT hessian Marco Lombardo (617)

Mon Dec 19 '11 7:39pm Re^3: Question about analytical/numerical DFT hessian Gena (739)

Mon Dec 19 '11 8:07pm Re^4: Question about analytical/numerical DFT hessian Marco Lombardo (1162)

Mon Dec 19 '11 7:17pm Re: Question about analytical/numerical DFT hessian Solntsev Pasha (548)

Tue Dec 20 '11 1:41pm Re^2: Question about analytical/numerical DFT hessian Marco Lombardo (707)

Sat Dec 17 '11 2:54pm libmpich.so.1.0 missing makhyoun (774)

Sun Dec 18 '11 12:01pm Re: libmpich.so.1.0 missing Alex Granovsky (582)

Mon Dec 19 '11 5:02pm Re^2: libmpich.so.1.0 missing makhyoun (682)

Mon Dec 19 '11 5:55pm Re^3: libmpich.so.1.0 missing Alex Granovsky (563)

Sat Dec 10 '11 4:34am Firefly 8 beta (openmpi) crashes while performing PCM calculation Gena (881)

Sat Dec 10 '11 6:34pm Re: Firefly 8 beta (openmpi) crashes while performing PCM calculation Alex Granovsky (578)

Sat Dec 10 '11 7:44pm Re^2: Firefly 8 beta (openmpi) crashes while performing PCM calculation Gena (528)

Wed Dec 21 '11 1:29am Re^3: Firefly 8 beta (openmpi) crashes while performing PCM calculation Alex Granovsky (477)

Wed Dec 21 '11 2:01am Re^4: Firefly 8 beta (openmpi) crashes while performing PCM calculation Alex Granovsky (492)

Wed Dec 21 '11 3:21pm Re^5: Firefly 8 beta (openmpi) crashes while performing PCM calculation Gena (612)

Fri Dec 2 '11 3:10pm wrong oscillator strengths for high symmetry molecules in TDDFT calculation Andrii Kulinich (865)

Fri Dec 2 '11 8:48pm Re: wrong oscillator strengths for high symmetry molecules in TDDFT calculation Alex Granovsky (715)

Tue Dec 6 '11 5:59pm Re^2: wrong oscillator strengths for high symmetry molecules in TDDFT calculation Andrii Kulinich (628)

Wed Dec 7 '11 1:54am Re^3: wrong oscillator strengths for high symmetry molecules in TDDFT calculation sanya (1362)
Wed Dec 7 '11 9:10pm Re^3: wrong oscillator strengths for high symmetry molecules in TDDFT calculation Alex Granovsky (662)

Wed Nov 23 '11 2:41pm Freezing multiplicity of parts or smth like this... Alex Nest (1001)

Wed Nov 30 '11 2:27pm Re: Freezing multiplicity of parts or smth like this... Alex Granovsky (485)

Wed Nov 30 '11 3:30pm Re^2: Freezing multiplicity of parts or smth like this... Alex Nest (454)

Thu Dec 1 '11 4:16am Re^3: Freezing multiplicity of parts or smth like this... Alex Granovsky (430)
Fri Dec 2 '11 2:36am Re^3: Freezing multiplicity of parts or smth like this... sanya (447)

Fri Dec 2 '11 5:51pm Re^4: Freezing multiplicity of parts or smth like this... Alex Granovsky (466)

Fri Dec 2 '11 10:38pm Re^5: Freezing multiplicity of parts or smth like this... sanya (511)

Sun Nov 20 '11 10:54am MPW1K? Peter Jarowski (708)

Mon Nov 21 '11 1:01pm Re: MPW1K? Alex Granovsky (539)

Tue Nov 22 '11 1:02pm Re^2: MPW1K? Alex Granovsky (524)

Thu Nov 17 '11 8:29pm IFDMOD Peter Jarowski (526)

Sun Nov 20 '11 2:07pm Re: IFDMOD Luca Maidich (499)

Mon Nov 21 '11 11:07am Re^2: IFDMOD Alex Granovsky (652)

Tue Nov 15 '11 1:20pm Does openmpi-1.4.1 fit FireFly Eldar Mamin (686)

Tue Nov 15 '11 2:30pm Re: Does openmpi-1.4.1 fit FireFly Alex Granovsky (1339)

Sun Feb 5 '12 10:59pm Re^2: Does openmpi-1.4.1 fit FireFly Jim Kress (536)

Tue Feb 7 '12 3:07pm Re^3: Does openmpi-1.4.1 fit FireFly Alex Granovsky (517)

Wed Feb 8 '12 0:53am Re^4: Does openmpi-1.4.1 fit FireFly Jim Kress (745)

Thu Feb 9 '12 0:59am Re^5: Does openmpi-1.4.1 fit FireFly Alex Granovsky (898)

Mon Nov 14 '11 3:26pm XMCQDPT calculation on firefly makhyoun (588)

Mon Nov 14 '11 7:21pm Re: XMCQDPT calculation on firefly Alex Granovsky (660)

Sat Nov 12 '11 0:04am Queuing SCript for Firefly on Linux Peter Jarowski (547)

Sat Nov 12 '11 10:36am Re: Queuing SCript for Firefly on Linux Alex Granovsky (438)

Sat Nov 12 '11 10:55am Re^2: Queuing SCript for Firefly on Linux Peter Jarowski (456)

Sat Nov 12 '11 11:01pm Re^3: Queuing SCript for Firefly on Linux Alex Granovsky (585)
Tue Nov 15 '11 2:15pm Re^3: Queuing SCript for Firefly on Linux Alex Granovsky (441)

Sun Nov 20 '11 11:24am Re^4: Queuing SCript for Firefly on Linux Peter Jarowski (419)

Tue Nov 22 '11 1:04pm Re^5: Queuing SCript for Firefly on Linux Alex Granovsky (508)

Tue Nov 8 '11 1:38pm TOTAL ENERGY DISTRIBUTION MATRIX M Siarhei (560)

Thu Nov 10 '11 4:35pm Re: TOTAL ENERGY DISTRIBUTION MATRIX M Alex Granovsky (479)

Tue Nov 15 '11 2:12pm Re^2: TOTAL ENERGY DISTRIBUTION MATRIX M Alex Granovsky (598)

Mon Nov 7 '11 4:28pm about Hammett equation Gomathi (504)

Wed Nov 23 '11 6:58pm Re: about Hammett equation Amir Nasser Shamkhali (889)

Fri Nov 4 '11 5:19pm 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (784)

Sat Nov 5 '11 2:16am Re: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Luca Maidich (582)

Mon Nov 7 '11 9:58am Re^2: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Alex Granovsky (546)
Mon Nov 7 '11 6:52pm Re^2: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (489)

Tue Nov 8 '11 9:37pm Re^3: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Luca Maidich (507)

Wed Nov 9 '11 11:43pm Re^4: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (482)

Thu Nov 10 '11 1:53am Re^5: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Alex Granovsky (452)

Sat Nov 12 '11 10:53am Re^6: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Peter Jarowski (408)

Thu Nov 10 '11 2:53am Re^5: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux Luca Maidich (452)

Fri Nov 4 '11 1:15am Calculations on periodic molecules/unit cells Thomas H. (714)

Mon Nov 7 '11 9:32am Re: Calculations on periodic molecules/unit cells Alex Granovsky (701)

Wed Nov 2 '11 3:08pm Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Thomas H. (606)

Mon Nov 7 '11 10:29am Re: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Alex Granovsky (684)
Tue Nov 8 '11 10:48am Re: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Davide Vanossi (705)

Thu Nov 10 '11 9:19pm Re^2: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Thomas H. (463)

Fri Nov 11 '11 0:52am Re^3: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Davide Vanossi (518)

Sat Nov 12 '11 10:57pm Re^4: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Thomas H. (470)

Sat Nov 12 '11 11:56pm Re^5: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Alex Granovsky (555)

Fri Dec 16 '11 5:31pm Re^6: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Gena (493)

Sat Dec 17 '11 6:36pm Re^7: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Alex Granovsky (528)

Sat Dec 17 '11 8:33pm Re^8: Comparison of computing time Intel Nehalem vs. AMD Opteron || Linux vs. Windows 7 Gena (470)

Mon Oct 31 '11 0:28am The huge energy of INITIAL GUESS ORBITALS Alexandr (667)

Mon Oct 31 '11 7:21am Re: The huge energy of INITIAL GUESS ORBITALS Solntsev Pasha (479)

Tue Nov 1 '11 0:55am Re^2: The huge energy of INITIAL GUESS ORBITALS Alexandr (481)

Tue Nov 1 '11 6:41pm Re^3: The huge energy of INITIAL GUESS ORBITALS sanya (468)

Sat Oct 29 '11 1:39pm MCSCF CALCULATIONS OF ACETILENE + O3 Alex Maiorov (765)

Sat Oct 29 '11 3:11pm Re: MCSCF CALCULATIONS OF ACETILENE + O3 sanya (671)

Mon Nov 7 '11 11:23am Re^2: MCSCF CALCULATIONS OF ACETILENE + O3 Alex Granovsky (531)

Thu Oct 20 '11 8:10am BSSE + ECP problem Alex Nest (610)

Thu Oct 20 '11 11:54am Re: BSSE + ECP problem sanya (937)

Mon Nov 7 '11 11:29am Re^2: BSSE + ECP problem Alex Granovsky (624)

Tue Nov 8 '11 1:20am Re^3: BSSE + ECP problem Alex Nest (563)

Tue Nov 8 '11 1:23pm Re^4: BSSE + ECP problem sanya (610)

Fri Oct 7 '11 12:52pm SCF Convergence Problem in modelling Ag cluster Davide Vanossi (821)

Fri Oct 7 '11 9:10pm Re: SCF Convergence Problem in modelling Ag cluster sanya (629)

Mon Oct 10 '11 11:15am Re^2: SCF Convergence Problem in modelling Ag cluster Davide Vanossi (551)

Thu Oct 20 '11 12:18pm Re: SCF Convergence Problem in modelling Ag cluster Davide Vanossi (451)

Fri Oct 21 '11 1:18am Re^2: SCF Convergence Problem in modelling Ag cluster sanya (602)
Sun Oct 23 '11 1:13pm Re^2: SCF Convergence Problem in modelling Ag cluster sanya (494)
Fri Oct 28 '11 11:56am Re^2: SCF Convergence Problem in modelling Ag cluster Amir Nasser Shamkhali (639)

Fri Nov 4 '11 2:04pm Re^3: SCF Convergence Problem in modelling Ag cluster Davide Vanossi (444)

Sat Nov 5 '11 1:43pm Re^4: SCF Convergence Problem in modelling Ag cluster John McKelvey (480)
Sun Nov 6 '11 11:41pm Re^4: SCF Convergence Problem in modelling Ag cluster Alex Granovsky (438)

Tue Nov 8 '11 11:00am Re^5: SCF Convergence Problem in modelling Ag cluster Davide Vanossi (483)

Thu Nov 10 '11 6:06pm Re^6: SCF Convergence Problem in modelling Ag cluster Alex Granovsky (491)

Fri Nov 11 '11 11:55am Re^7: SCF Convergence Problem in modelling Ag cluster Davide Vanossi (808)

Fri Oct 7 '11 2:56am Calculation of solvation energy including CAV and DISREP Patrick SK Pang (853)

Wed Oct 12 '11 7:04pm Re: Calculation of solvation energy including CAV and DISREP Alex Granovsky (984)

Wed Oct 12 '11 7:13pm Re^2: Calculation of solvation energy including CAV and DISREP Alex Granovsky (659)

Tue Oct 4 '11 6:44am SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (688)

Tue Oct 4 '11 7:53pm Re: SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Alex Granovsky (713)

Wed Oct 5 '11 1:11am Re^2: SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (508)

Wed Oct 5 '11 3:33pm Re^3: SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... sanya (531)

Wed Oct 5 '11 5:56pm Re^4: SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (560)

Wed Oct 5 '11 9:23pm Re^5: SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Alex Granovsky (593)

Thu Oct 6 '11 7:19am Re^6: SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Solntsev Pasha (525)

Thu Oct 6 '11 9:08am Re^7: SA-CASSCF(4,4) two configuration in an one state and XMCQDPT..... Alex Granovsky (632)

Tue Oct 4 '11 6:04am Symmetry at MCSCF. Solntsev Pasha (611)

Tue Oct 4 '11 5:07pm Re: Symmetry at MCSCF. Alex Granovsky (679)

Tue Oct 4 '11 10:20pm Re^2: Symmetry at MCSCF. sanya (517)

Sat Oct 1 '11 2:34am aug-cc-pVTZ basis set xjmao (1210)

Sat Oct 1 '11 3:27pm Re: aug-cc-pVTZ basis set sanya (785)
Sat Oct 1 '11 8:49pm Re: aug-cc-pVTZ basis set Alex Granovsky (1936)

Sat Oct 1 '11 9:41pm Re^2: aug-cc-pVTZ basis set Alex Granovsky (1319)

Sat Sep 24 '11 7:13pm moread error Jonas Baltrusaitis (896)

Sat Sep 24 '11 9:35pm Re: moread error Alex Granovsky (550)

Sun Sep 25 '11 5:22pm Re^2: moread error Jonas Baltrusaitis (1469)

Wed Sep 14 '11 5:04pm Finite Field Calculation in MP4 kaushik hatua (528)

Sun Sep 18 '11 12:12pm Re: Finite Field Calculation in MP4 Alex Granovsky (653)

Sat Sep 10 '11 9:03pm Constrains for dihedrals in geometry optimization Pavel (1280)

Mon Sep 12 '11 4:43pm Re: Constrains for dihedrals in geometry optimization Luca Maidich (682)
Mon Sep 12 '11 8:04pm Re: Constrains for dihedrals in geometry optimization Luca Maidich (652)

Tue Sep 13 '11 10:47pm Re^2: Constrains for dihedrals in geometry optimization Pavel (555)

Fri Sep 9 '11 8:56pm TDDFT gradients and FF 8.0.0 Ron Bakus (648)

Tue Sep 13 '11 12:23pm Re: TDDFT gradients and FF 8.0.0 Thomas (962)

Wed Sep 7 '11 3:01pm error - kill firefly process romm (1037)

Wed Sep 7 '11 8:34pm Re: error - kill firefly process Thomas (689)

Mon Aug 29 '11 1:24pm CASSCF active space problem Thomas (1424)

Wed Aug 31 '11 3:08am Re: CASSCF active space problem sanya (766)

Sat Sep 3 '11 5:20pm Re^2: CASSCF active space problem Thomas (752)

Sat Aug 27 '11 5:40pm New Drag and Drop Run Applications for Mac Thomas Patko (677)

Sun Aug 28 '11 2:07pm Re: New Drag and Drop Run Applications for Mac Alex Granovsky (724)

Thu Aug 25 '11 4:44pm Periodic boundary conditions Andriy Zhugayevych (1610)
Wed Aug 24 '11 5:19am Bond Energy Decomposition Scheme Sebastian (1588)

Fri Aug 26 '11 4:25pm Re: Bond Energy Decomposition Scheme Wenli Zou (661)

Sun Aug 21 '11 2:16am About MCQDPT.... Solntsev Pasha (618)
Sun Aug 21 '11 2:09am Once again about XMCQDPT Solntsev Pasha (752)
Fri Aug 19 '11 6:43pm Once again about XMCQDPT Solntsev Pasha (667)

Sat Aug 20 '11 1:41pm Re: Once again about XMCQDPT sanya (558)
Sat Aug 20 '11 6:18pm Re: Once again about XMCQDPT Alex Granovsky (659)

Fri Aug 12 '11 7:59am Atomic Basis Set Mikhail Altaisky (647)

Fri Aug 12 '11 2:46pm Re: Atomic Basis Set Andrei V Scherbinin (819)

Thu Aug 4 '11 12:00pm Wiberg bond index Bahjat Saeed (742)

Thu Aug 4 '11 7:00pm Re: Wiberg bond index Masoud Nahali (768)

Fri Aug 5 '11 0:33am Re^2: Wiberg bond index Masoud Nahali (658)

Sun Aug 28 '11 7:16am Re: Wiberg bond index Fumihito Mohri (1864)

Thu Aug 4 '11 2:17am How to use one electron potentials or capping potentials in Firefly Amir Nasser Shamkhali (650)

Thu Aug 11 '11 12:42pm Re: How to use one electron potentials or capping potentials in Firefly Andrei V Scherbinin (524)

Tue Aug 2 '11 3:26am How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (651)

Thu Aug 4 '11 2:24am Re: How to produce output in machine-easy-readable format, e.g. binary? Amir Nasser Shamkhali (651)

Thu Aug 4 '11 8:02pm Re^2: How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (548)

Wed Aug 10 '11 3:29pm Re^3: How to produce output in machine-easy-readable format, e.g. binary? Alex Granovsky (518)

Thu Aug 11 '11 1:33am Re^4: How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (615)

Sat Aug 20 '11 12:08pm Re^5: How to produce output in machine-easy-readable format, e.g. binary? Alex Granovsky (657)

Sun Aug 21 '11 3:38am Re^6: How to produce output in machine-easy-readable format, e.g. binary? Andriy Zhugayevych (693)

Mon Aug 1 '11 9:59am CASPT2 Calculation Suranjan Shil (714)

Mon Aug 1 '11 12:25pm Re: CASPT2 Calculation sanya (812)

Thu Jul 28 '11 3:12pm problem with sadpoint search Eldar Mamin (678)

Fri Jul 29 '11 10:31am Re: problem with sadpoint search Pedro Silva (894)

Tue Aug 9 '11 3:01pm Thanks, it helped! Eldar Mamin (462)

Wed Aug 10 '11 4:39pm Re: Thanks, it helped! Alex Granovsky (551)

Wed Aug 10 '11 11:00pm Re^2: Thanks, it helped! Alex Granovsky (615)

Thu Aug 11 '11 3:42pm Re^3: Thanks, it helped! Eldar Mamin (625)

Thu Aug 11 '11 9:18pm Re^4: Thanks, it helped! Alex Granovsky (636)

Tue Jul 26 '11 7:59pm Transformation Firefly IR intensities to material property values (e. g. like absorption coefficient in 1/cm or 1/(cm*mol)) Thomas H. (798)

Tue Jul 26 '11 8:43pm Re: Transformation Firefly IR intensities to material property values (e. g. like absorption coefficient in 1/cm or 1/(cm*mol)) Alex Granovsky (1724)

Wed Jul 27 '11 0:13am Re^2: Transformation Firefly IR intensities to material property values (e. g. like absorption coefficient in 1/cm or 1/(cm*mol)) Thomas H. (621)

Wed Jul 27 '11 11:42pm Re^3: Transformation Firefly IR intensities to material property values (e. g. like absorption coefficient in 1/cm or 1/(cm*mol)) Alexey A. Popov (612)

Fri Jul 22 '11 4:23pm Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Alex Granovsky (1069)

Fri Jul 22 '11 10:50pm Re: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Masoud Nahali (609)

Sun Jul 24 '11 10:21pm Re^2: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Alex Granovsky (555)

Mon Jul 25 '11 1:35am Re^3: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Solntsev Pasha (558)

Mon Jul 25 '11 1:32pm Re^4: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Thomas (525)

Tue Jul 26 '11 3:28pm Re^5: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Alex Granovsky (541)

Sat Jul 23 '11 0:19am Re: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 sanya (552)

Sun Jul 24 '11 11:03pm Re^2: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Alex Granovsky (817)

Sun Jul 24 '11 11:46pm Re^3: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 sanya (617)

Mon Jul 25 '11 0:53am Re: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Thomas (552)

Tue Jul 26 '11 3:26pm Re^2: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Alex Granovsky (814)

Thu Jul 28 '11 1:19pm Re: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Daniil Bratashov (501)

Wed Aug 10 '11 4:40pm Re^2: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0 Alex Granovsky (512)

Thu Jul 21 '11 11:57am NRT and steric analysis Sultana Bedoura (588)

Fri Jul 22 '11 3:47pm Re: NRT and steric analysis Alex Granovsky (540)

Mon Jul 18 '11 6:52pm Please Help me understand why GPU utilization is ZERO Alain Igban (728)

Mon Jul 18 '11 7:30pm Re: Please Help me understand why GPU utilization is ZERO Gena (511)

Tue Jul 19 '11 3:31am Re^2: Please Help me understand why GPU utilization is ZERO Alain Igban (506)

Tue Jul 19 '11 12:55pm Re^3: Please Help me understand why GPU utilization is ZERO Gena (492)

Wed Jul 20 '11 3:47pm Re^4: Output file attached here Alain Igban (524)

Wed Jul 20 '11 4:47pm Re^5: Output file attached here Gena (519)

Wed Jul 20 '11 5:04pm Re^6: Output file attached here Alain Igban (513)

Fri Jul 22 '11 5:36pm Re^7: Output file attached here Alex Granovsky (552)

Mon Jul 18 '11 6:15pm What is NSERCH? Alain Igban (578)

Mon Jul 18 '11 7:33pm Re: What is NSERCH? Gena (1546)

Sat Jul 16 '11 8:15am linear bends, DLC and relaxed scan Jonas Baltrusaitis (607)

Sun Jul 17 '11 2:20am Re: linear bends, DLC and relaxed scan Richard (810)

Sun Jul 17 '11 2:21pm Re^2: linear bends, DLC and relaxed scan Luca Maidich (540)

Sun Jul 17 '11 9:09pm Re^3: linear bends, DLC and relaxed scan Jonas Baltrusaitis (495)

Tue Jul 19 '11 4:33am Re^4: linear bends, DLC and relaxed scan Jonas Baltrusaitis (480)

Thu Jul 21 '11 3:13am Re^5: linear bends, DLC and relaxed scan Jonas Baltrusaitis (483)

Fri Jul 22 '11 3:49pm Re^6: linear bends, DLC and relaxed scan Alex Granovsky (492)
Tue Jul 26 '11 5:42pm Re^6: linear bends, DLC and relaxed scan Alexei Popov (503)
Thu Jul 28 '11 12:17pm Re^6: linear bends, DLC and relaxed scan sanya (520)

Thu Jul 28 '11 5:12pm Re^7: linear bends, DLC and relaxed scan Jonas Baltrusaitis (520)

Sat Aug 20 '11 1:36pm Re^6: linear bends, DLC and relaxed scan Alex Granovsky (408)

Sat Aug 20 '11 1:51pm Re^7: linear bends, DLC and relaxed scan Alex Granovsky (520)

Sat Aug 20 '11 1:26pm Re^4: linear bends, DLC and relaxed scan Alex Granovsky (430)

Wed Jul 13 '11 4:51am TDDFT gradients Jonas Baltrusaitis (527)

Fri Jul 15 '11 5:34pm Re: TDDFT gradients Alex Granovsky (544)

Tue Jul 12 '11 3:21pm Higher angular momentum Gaussian Functions in the future FireFly ganymede (533)

Fri Jul 15 '11 5:36pm Re: Higher angular momentum Gaussian Functions in the future FireFly Alex Granovsky (622)

Sun Jul 10 '11 7:54am $LIBE Roundoff problems Alexander V. Malutin (695)

Sun Jul 10 '11 1:04pm Re: $LIBE Roundoff problems Alex Granovsky (816)

Sun Jul 10 '11 11:19pm Re^2: $LIBE Roundoff problems Alexander V. Malutin (558)

Sat Jul 9 '11 11:31pm mcscf energy with different numbers of roots mark huntress (557)

Sun Jul 10 '11 11:42am Re: mcscf energy with different numbers of roots Alex Granovsky (655)

Mon Jul 11 '11 0:22am Re^2: mcscf energy with different numbers of roots mark huntress (499)

Mon Jul 11 '11 11:14am Re^3: mcscf energy with different numbers of roots Alex Granovsky (591)

Wed Jul 13 '11 5:36am Re^4: mcscf energy with different numbers of roots mark huntress (529)

Fri Jul 15 '11 5:31pm Re^5: mcscf energy with different numbers of roots Alex Granovsky (475)

Mon Jul 11 '11 11:22am Re^3: mcscf energy with different numbers of roots Alex Granovsky (494)

Fri Jul 8 '11 10:19am Block Localization wavefunction (BLW) Sultana Bedoura (599)

Sun Jul 10 '11 11:43am Re: Block Localization wavefunction (BLW) Alex Granovsky (692)

Mon Jul 4 '11 6:56pm failure to find "input" file mark huntress (1404)

Sun Jul 10 '11 11:49am Re: failure to find "input" file Alex Granovsky (623)

Sun Jul 3 '11 4:45am absorption/emission MCSCF (again) Jonas Baltrusaitis (773)

Sun Jul 10 '11 12:16pm Re: absorption/emission MCSCF (again) Alex Granovsky (714)
Sat Jul 16 '11 7:03pm Re: absorption/emission MCSCF (again) sanya (1032)

Sun Jul 17 '11 6:35am Re^2: absorption/emission MCSCF (again) Solntsev Pasha (603)

Sun Jul 17 '11 2:27pm Re^3: absorption/emission MCSCF (again) sanya (502)

Wed Aug 24 '11 2:23pm Re^2: absorption/emission MCSCF (again) Jonas Baltrusaitis (542)

Fri Aug 26 '11 4:14pm Re^3: absorption/emission MCSCF (again) sanya (563)

Sat Sep 24 '11 11:17pm Re^4: absorption/emission MCSCF (again) Jonas Baltrusaitis (449)

Wed Sep 28 '11 1:21am Re^5: absorption/emission MCSCF (again) sanya (490)

Fri Jul 1 '11 3:01pm One more little feature request Vladimir A. Mironov (598)

Sat Jul 2 '11 3:36pm Re: One more little feature request Slawomir Janicki (506)

Sat Jul 2 '11 5:31pm Re^2: One more little feature request Pedro Silva (507)

Sun Jul 3 '11 3:39pm Re^3: One more little feature request Vladimir A. Mironov (477)

Sun Jul 10 '11 11:55am Re^4: One more little feature request Alex Granovsky (542)

Thu Jun 30 '11 10:45pm Additional improvements for a next version of Firefly Thomas (631)

Fri Jul 15 '11 5:50pm Re: Additional improvements for a next version of Firefly Alex Granovsky (514)

Sat Jun 25 '11 7:36pm IRC Calculation Lucas (605)

Sun Jul 10 '11 12:02pm Re: IRC Calculation Alex Granovsky (911)

Thu Jun 23 '11 4:34pm strange problem with IFRZAT Denis Zavelev (662)

Fri Jun 24 '11 5:50pm Re: strange problem with IFRZAT Alex Granovsky (645)

Tue Jun 28 '11 6:17pm Re^2: strange problem with IFRZAT Denis Zavelev (514)

Sat Jun 18 '11 7:10pm hessian job Eldar Mamin (644)

Fri Jun 24 '11 6:24pm Re: hessian job Alex Granovsky (519)

Tue Jun 28 '11 2:25pm my question was not clear, i mean... Eldar Mamin (1411)

Sun Jul 10 '11 12:09pm Re: my question was not clear, i mean... Alex Granovsky (492)

Thu Jun 16 '11 1:12pm tight SCF Masoud Nahali (633)

Thu Jun 16 '11 9:31pm Re: tight SCF sanya (679)

Sun Jun 19 '11 1:25pm Re^2: tight SCF Alex Granovsky (634)

Sat Jun 11 '11 1:56pm Some confusion about the analytic gradient techniques in FireFly?, ganymede (658)

Mon Jun 13 '11 9:13pm Re: Some confusion about the analytic gradient techniques in FireFly?, Alex Granovsky (666)

Fri Jun 10 '11 4:54am Planned improvements to Firefly 8.0 and CUDA extension? Ron Bakus (825)

Thu Jun 16 '11 3:22am Re: Planned improvements to Firefly 8.0? sanya (627)

Fri Jun 17 '11 2:26am Re^2: Planned improvements to Firefly 8.0 and CUDA enhancement Ron Bakus (660)

Sun Jun 19 '11 5:07pm Re^3: Planned improvements to Firefly 8.0 and CUDA enhancement Alex Granovsky (731)

Sun Jun 19 '11 4:50pm Re: Planned improvements to Firefly 8.0 and CUDA extension? Alex Granovsky (1070)

Wed Jun 8 '11 5:04am How to define the VDW radius of atoms in input file? Gilbert_Guo (682)

Wed Jun 8 '11 12:48pm Re: How to define the VDW radius of atoms in input file? Alex Granovsky (679)

Wed Jun 8 '11 3:18pm Re^2: How to define the VDW radius of atoms in input file? Gilbert_Guo (710)

Sun Jul 10 '11 12:21pm Re^3: How to define the VDW radius of atoms in input file? Alex Granovsky (736)

Tue Jun 7 '11 9:42pm Article on XMCQDPT theory Alex Granovsky (697)
Mon Jun 6 '11 5:35pm Problem in parallel mode (iMPI 3.2.2) Alexey Terent'ev (1232)

Tue Jun 7 '11 11:26am Re: Problem in parallel mode (iMPI 3.2.2) Alex Granovsky (935)

Thu Jun 23 '11 5:38pm Re^2: Problem in parallel mode (iMPI 3.2.2) Alexey Terent'ev (902)

Sun Jun 5 '11 7:13am Hessian at MCSSCF level of theory. Solntsev Pasha (668)

Sun Jun 5 '11 1:13pm Re: Hessian at MCSSCF level of theory. Vladimir A. Mironov (497)
Sun Jun 5 '11 1:19pm Re: Hessian at MCSSCF level of theory. Alex Granovsky (587)

Sun Jun 5 '11 4:24pm Re^2: Hessian at MCSSCF level of theory. Solntsev Pasha (490)

Fri Jun 10 '11 7:09am Re^3: Hessian at MCSSCF level of theory. Solntsev Pasha (513)

Mon Jun 13 '11 9:42pm Re^4: Hessian at MCSSCF level of theory. Alex Granovsky (554)

Sun Jun 5 '11 5:37am ILLEGAL GENERAL BASIS FUNCTION REQUESTED ganymede (1678)

Sun Jun 5 '11 12:50pm Re: ILLEGAL GENERAL BASIS FUNCTION REQUESTED Alex Granovsky (659)

Thu Jun 2 '11 3:19pm Suggestions on minor improvements - thanks for your comments Alex Granovsky (1312)
Thu Jun 2 '11 11:27am Huckel routine seems to freeze Luca Maidich (685)

Thu Jun 2 '11 1:13pm Re: Huckel routine seems to freeze Alex Granovsky (564)

Thu Jun 2 '11 3:51pm Re^2: Huckel routine seems to freeze Luca Maidich (566)

Mon May 30 '11 9:58am Structure of PUNCH file Mikhail Altaisky (631)

Tue May 31 '11 10:26pm Re: Structure of PUNCH file Alex Granovsky (560)

Sun May 29 '11 5:11pm H_eff in XMCQDPT sanya (647)

Tue May 31 '11 9:34pm Re: H_eff in XMCQDPT Alex Granovsky (550)

Wed Jun 1 '11 1:11am Re^2: H_eff in XMCQDPT sanya (531)

Wed Jun 1 '11 7:00pm Re^3: H_eff in XMCQDPT Alex Granovsky (564)

Thu Jun 2 '11 0:48am Re^4: H_eff in XMCQDPT sanya (490)

Thu Jun 2 '11 3:09pm Re^5: H_eff in XMCQDPT Alex Granovsky (530)

Fri Jun 3 '11 2:36am Re^6: H_eff in XMCQDPT sanya (449)

Mon May 23 '11 7:15am Probably bug? Solntsev Pasha (611)

Tue May 31 '11 3:28pm Re: Probably bug? Alex Granovsky (552)

Thu May 12 '11 1:58pm regarding PC Gomathi (639)

Sat May 21 '11 3:56pm Re: regarding PC Masoud Nahali (503)

Wed May 11 '11 2:13pm FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (622)

Wed May 11 '11 4:25pm Re: FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (595)

Wed May 11 '11 5:23pm Re^2: FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (624)

Thu May 12 '11 2:28am Re: FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Alex Granovsky (547)

Thu May 12 '11 7:13pm Re^2: FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (516)

Fri May 13 '11 3:47pm Re^3: FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Alex Granovsky (571)

Fri May 13 '11 6:46pm Re^4: FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (467)
Mon May 16 '11 3:34pm Re^4: FSF: fatal error no. 0x00000020 in sub SEQOPN on unit 90 Pedro Silva (538)

Sat May 7 '11 1:48pm Hardware problem Gena (595)

Mon May 9 '11 4:53pm Re: Hardware problem Gena (483)

Mon May 9 '11 9:30pm Re^2: Hardware problem Alex Granovsky (515)

Mon May 9 '11 10:16pm Re^3: Hardware problem Gena (490)

Tue May 10 '11 0:01am Re^4: Hardware problem Alex Granovsky (591)

Tue May 10 '11 1:13am Re^5: Hardware problem Gena (557)

Thu May 5 '11 0:20am Different frequency obtained by hessian calculation of the same molecule on different programs Enrico (2940)

Thu May 5 '11 2:53pm Re: Different frequency obtained by hessian calculation of the same molecule on different programs Alex Granovsky (680)

Sat May 7 '11 3:13am Re^2: Different frequency obtained by hessian calculation of the same molecule on different programs Enrico (560)

Wed May 4 '11 6:36am Calcium, anions and diffuses functions. Philippe Moussette (576)

Wed May 11 '11 4:51pm Re: Calcium, anions and diffuses functions. Vyacheslav (635)

Mon May 2 '11 1:40pm Another Suggestions about CBS methods and Linear dependency problem David G. (601)
Mon May 2 '11 11:26am Improving RDTDVEC in Firefly 8.0 Pedro Silva (515)
Wed Apr 27 '11 9:59pm Decrease of CPU utilization Pavel Butrimov (662)

Thu Apr 28 '11 2:07pm Re: Decrease of CPU utilization Pedro Silva (635)

Sat Apr 23 '11 10:17am Recommended Hardware for doing calculations of optimizition, energy for oligopeptides Alain Igban (662)

Sun Apr 24 '11 1:13am Re: Recommended Hardware for doing calculations of optimizition, energy for oligopeptides Pedro Silva (564)

Wed Apr 27 '11 11:43am Re^2: Recommended Hardware for doing calculations of optimizition, energy for oligopeptides Alex Granovsky (542)

Wed Apr 20 '11 2:08pm Another minor suggestion for v. 8.0 sanya (618)
Tue Apr 19 '11 6:01pm suggestion for FF8 (surface scan) David G. (606)

Wed Apr 20 '11 5:54pm Re: suggestion for FF8 (surface scan) Alex Granovsky (750)

Mon Apr 18 '11 4:59pm Another suggestion.... Pedro Silva (589)
Sun Apr 17 '11 10:46pm a minor suggestion for Firefly 8.0 Masoud Nahali (602)
Fri Apr 15 '11 8:23pm Suggestions for the new FF version. Solntsev Pasha (527)

Sat Apr 16 '11 3:46pm Re: Suggestions for the new FF version. Richard (564)

Wed Apr 13 '11 4:41pm suggestion for Firefly 8.0 B. Koa (710)

Thu Apr 14 '11 8:46pm Re: suggestion for Firefly 8.0 Slawomir Janicki (568)
Wed Apr 20 '11 5:59pm Re: suggestion for Firefly 8.0 Alex Granovsky (679)

Wed Apr 13 '11 1:23pm Minor suggestion for New version of Firefly (CBS) David G. (591)
Mon Apr 11 '11 9:01pm Non positive-defined subspace TD matrix error in triplet TDHF Calculation Shane Stevens (573)

Mon Apr 11 '11 9:03pm Re: Non positive-defined subspace TD matrix error in triplet TDHF Calculation Shane Stevens (620)
Tue Apr 12 '11 8:30pm Re: Non positive-defined subspace TD matrix error in triplet TDHF Calculation Alex Granovsky (721)

Sat Apr 9 '11 4:20am Need help to develop datagam. Solntsev Pasha (622)
Fri Apr 8 '11 11:17pm some suggestions for new version of Firefly Masoud Nahali (559)

Wed Apr 13 '11 4:18pm Re: some suggestions for new version of Firefly Pedro Silva (502)

Fri Apr 8 '11 11:02pm New Version of firefly: requested modifications Amir Nasser Shamkhali (647)

Sat Apr 16 '11 4:20pm Re: New Version of firefly: requested modifications Thomas (531)

Fri Apr 8 '11 8:13pm Firefly version 8.0.0 - suggested minor enhancements. Roman Zubatyuk (839)

Sun Apr 10 '11 10:24pm Firefly version 8.0.0 - suggested minor enhancements. Pavel Strashnov (552)
Sat Apr 16 '11 1:51am Re: Firefly version 8.0.0 - suggested minor enhancements. sanya (510)
Wed Jun 8 '11 2:47pm Re: Firefly version 8.0.0 - suggested minor enhancements. Gilbert_Guo (627)

Fri Apr 8 '11 8:37am The trouble with the location of temporary files when I run firefly.mvapich on Chebyshev. Khimich (716)

Fri Apr 8 '11 11:04am It seems that I understood Khimich (487)

Fri Apr 8 '11 5:43pm Re: It seems that I understood Alex Granovsky (564)

Sun Apr 10 '11 4:59pm Re^2: It seems that I understood Khimich (506)

Fri Apr 1 '11 0:13am SCF convergence problem Amir Nasser Shamkhali (595)

Fri Apr 8 '11 5:45pm Re: SCF convergence problem Alex Granovsky (1181)

Fri Apr 8 '11 10:10pm Re^2: SCF convergence problem Amir Nasser Shamkhali (584)

Tue Apr 19 '11 2:42pm Re^3: SCF convergence problem Alex Granovsky (693)

Tue Mar 29 '11 6:58pm My contribution in April Fools' Day Vyacheslav (707)

Tue Mar 29 '11 10:00pm Re: My contribution in April Fools' Day Masoud Nahali (663)

Wed Mar 30 '11 10:44am Re^2: My contribution in April Fools' Day Vyacheslav (528)

Fri Apr 8 '11 5:53pm Re^3: My contribution in April Fools' Day Alex Granovsky (488)

Mon Apr 11 '11 11:12am Re^4: My contribution in April Fools' Day Vyacheslav (427)

Tue Mar 29 '11 4:39pm SBKJC David G. (658)

Fri Apr 1 '11 3:48am Re: SBKJC Amir Nasser Shamkhali (1409)

Sat Mar 26 '11 5:26pm problematic SCF convergence Masoud Nahali (579)

Sun Mar 27 '11 2:37am Re: problematic SCF convergence Richard (529)

Sun Mar 27 '11 12:03pm Re^2: problematic SCF convergence Masoud Nahali (569)

Mon Mar 28 '11 0:50am Re^3: problematic SCF convergence Richard (563)

Thu Mar 31 '11 3:38am Re^2: problematic SCF convergence Masoud Nahali (478)

Thu Mar 31 '11 5:23pm Re^3: problematic SCF convergence Richard (467)
Thu Mar 31 '11 5:24pm Re^3: problematic SCF convergence Pedro Silva (453)

Thu Mar 31 '11 11:13pm Re^4: problematic SCF convergence Masoud Nahali (449)

Fri Apr 1 '11 5:57pm Re^5: problematic SCF convergence Pedro Silva (536)

Fri Apr 1 '11 6:31pm Re^6: problematic SCF convergence Masoud Nahali (440)

Thu Apr 7 '11 0:15am Re^7: problematic SCF convergence Alex Granovsky (507)

Fri Mar 25 '11 5:58pm CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (594)

Fri Mar 25 '11 7:31pm Re: CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (506)

Sat Mar 26 '11 4:37pm Re^2: CASSCF optimized orbitals are not orthogonal for XMCQDPT sanya (525)

Sat Mar 26 '11 4:56pm Re^3: CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (487)

Sat Mar 26 '11 9:04pm Re^4: CASSCF optimized orbitals are not orthogonal for XMCQDPT Vladimir A. Mironov (421)

Sat Mar 26 '11 10:45pm Re^5: CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (463)

Sun Mar 27 '11 4:24pm Re^6: CASSCF optimized orbitals are not orthogonal for XMCQDPT Vladimir A. Mironov (520)

Sun Mar 27 '11 7:29pm Re^7: CASSCF optimized orbitals are not orthogonal for XMCQDPT Gena (687)

Mon Mar 28 '11 0:54am Re^6: CASSCF optimized orbitals are not orthogonal for XMCQDPT sanya (480)

Mon Mar 28 '11 Re^2: CASSCF optimized orbitals are not orthogonal for XMCQDPT Alex Granovsky (501)

Mon Mar 28 '11 1:31am Re^3: CASSCF optimized orbitals are not orthogonal for XMCQDPT Alex Granovsky (532)

Wed Mar 23 '11 10:53am States at CASSCF geometry optimization. Khimich (605)

Wed Mar 23 '11 9:06pm Re: States at CASSCF geometry optimization. Khimich (540)

Mon Mar 28 '11 2:15am Re^2: States at CASSCF geometry optimization. Alex Granovsky (554)

Mon Mar 28 '11 2:04am Re: States at CASSCF geometry optimization. Alex Granovsky (669)

Tue Mar 22 '11 6:41pm IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (491)

Tue Mar 22 '11 7:21pm Re: IRC in DLCs with frozen atoms or coords - is this possible? Alex Granovsky (644)

Tue Mar 22 '11 8:14pm Re^2: IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (526)

Wed Mar 23 '11 1:34am Re^3: IRC in DLCs with frozen atoms or coords - is this possible? sanya (546)

Wed Mar 23 '11 3:41pm Re^4: IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (480)

Thu Mar 24 '11 1:18am Re^5: IRC in DLCs with frozen atoms or coords - is this possible? sanya (425)

Thu Mar 24 '11 9:03pm Re^6: IRC in DLCs with frozen atoms or coords - is this possible? Denis Zavelev (474)

Mon Mar 21 '11 9:44pm Firefly memory distribute Ivan (727)

Tue Mar 22 '11 5:50pm Re: Firefly memory distribute Alex Granovsky (630)

Wed Mar 23 '11 5:46am Re^2: Firefly memory distribute Ivan (478)

Mon Mar 28 '11 2:16am Re^3: Firefly memory distribute Alex Granovsky (492)

Mon Mar 21 '11 5:14pm How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?, Alexandr (578)

Wed Mar 23 '11 1:09am Re: How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?, sanya (652)

Fri Mar 18 '11 2:01pm Problematic CASSCF convergence with higher states Thomas (490)

Tue Mar 22 '11 5:47pm Re: Problematic CASSCF convergence with higher states Alex Granovsky (474)

Wed Mar 23 '11 1:15am Re^2: Problematic CASSCF convergence with higher states Thomas (463)

Mon Mar 28 '11 3:08am Re^3: Problematic CASSCF convergence with higher states Alex Granovsky (591)

Mon Apr 4 '11 3:00pm Re^4: Problematic CASSCF convergence with higher states Thomas (867)
Mon Apr 4 '11 3:01pm Re^4: Problematic CASSCF convergence with higher states Thomas (636)

Tue Mar 15 '11 11:41am How the electronic density for single atoms can be calculated with PC GAMESS ? Mikhail Altaisky (620)

Tue Mar 15 '11 7:06pm Re: How the electronic density for single atoms can be calculated with PC GAMESS ? Solntsev Pasha (766)

Thu Mar 24 '11 11:14am Re^2: How the electronic density for single atoms can be calculated with PC GAMESS ? Mikhail Altaisky (515)

Wed Mar 23 '11 8:44pm Re: How the electronic density for single atoms can be calculated with PC GAMESS ? Alex Granovsky (532)

Sat Mar 12 '11 7:11pm NORB David G. (607)

Sun Mar 13 '11 1:55am Re: NORB Amir Nasser Shamkhali (729)

Sun Mar 13 '11 11:24am Re^2: NORB David G. (514)

Sun Mar 13 '11 4:06pm Re^3: NORB sanya (497)

Mon Mar 7 '11 4:15pm huge punch file Masoud Nahali (560)

Mon Mar 7 '11 7:31pm Re: huge punch file Alex Granovsky (521)

Wed Mar 9 '11 0:21am Re^2: huge punch file Masoud Nahali (555)

Wed Mar 9 '11 4:54pm Re^3: huge punch file Thomas Patko (592)
Thu Mar 10 '11 9:28am Re^3: huge punch file Alex Granovsky (602)

Wed Mar 9 '11 6:04pm Re: huge punch file Solntsev Pasha (530)

Wed Mar 9 '11 11:11pm Re^2: huge punch file Masoud Nahali (485)

Tue Mar 1 '11 7:19pm How to interpret data VIBRATIONAL-ENTROPY DECOMPOSITION? Alexandr (645)

Wed Mar 2 '11 3:19pm Re: How to interpret data VIBRATIONAL-ENTROPY DECOMPOSITION? Slava (691)

Sun Feb 27 '11 2:02pm dihedral scan with the use of dlc's, structure deformation at the first step Slava (522)

Sun Feb 27 '11 8:40pm Re: dihedral scan with the use of dlc's, structure deformation at the first step Alex Granovsky (606)

Mon Feb 28 '11 9:46pm Re^2: dihedral scan with the use of dlc's, structure deformation at the first step Slava (743)

Sun Feb 27 '11 8:18am CASSCF dave (593)

Mon Feb 28 '11 10:05pm Re: CASSCF Amir Nasser Shamkhali (484)

Tue Mar 1 '11 8:34pm Re^2: CASSCF dave (483)

Tue Mar 1 '11 11:11pm Re^3: CASSCF Amir Nasser Shamkhali (580)

Sat Feb 26 '11 9:02pm Some problem with MCSCF calculation Khimich (565)

Sat Feb 26 '11 9:04pm Re: Some problem with MCSCF calculation Khimich (624)
Thu Mar 3 '11 2:44pm Re: Some problem with MCSCF calculation Alex Granovsky (542)

Mon Mar 7 '11 9:57am Re^2: Some problem with MCSCF calculation Khimich (500)

Fri Feb 25 '11 11:47pm Slow convergence of structural optimization Amir Nasser Shamkhali (576)

Sat Feb 26 '11 6:11pm Re: Slow convergence of structural optimization Alex Granovsky (567)

Sun Feb 27 '11 3:06am Re^2: Slow convergence of structural optimization Amir Nasser Shamkhali (501)

Tue Mar 1 '11 1:56pm Re^3: Slow convergence of structural optimization Alex Granovsky (651)

Fri Feb 25 '11 2:49pm Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (581)

Fri Feb 25 '11 10:25pm Re: Under OS Server 2008 the out-file remains unchanged until the end of the calculation Masoud Nahali (504)

Mon Feb 28 '11 12:12pm Re^2: Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (506)

Tue Mar 1 '11 3:01pm Re^3: Under OS Server 2008 the out-file remains unchanged until the end of the calculation Alex Granovsky (542)

Tue Mar 1 '11 8:13pm Re^4: Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (470)

Sun Mar 13 '11 4:17pm Re^5: Under OS Server 2008 the out-file remains unchanged until the end of the calculation sanya (417)

Tue Mar 15 '11 9:25am Re^6: Under OS Server 2008 the out-file remains unchanged until the end of the calculation Vyacheslav (435)

Fri Feb 25 '11 12:09pm Long time optimization Khimich (555)

Sat Feb 26 '11 0:06am Re: Long time optimization Amir Nasser Shamkhali (591)

Sat Feb 26 '11 10:01am Re^2: Long time optimization Khimich (517)

Sat Feb 26 '11 12:12pm Re^3: Long time optimization Alex Granovsky (543)

Sat Feb 26 '11 7:11pm Re^4: Long time optimization Khimich (501)

Sat Feb 26 '11 0:21am Re: Long time optimization Amir Nasser Shamkhali (535)

Fri Feb 25 '11 7:54am CUDA :: GTX 460 error for 7.1G version yeng-tseng (1536)

Sat Feb 26 '11 6:19pm Re: CUDA :: GTX 460 error for 7.1G version Alex Granovsky (875)

Fri Feb 25 '11 0:37am Interpretation SAP coefficients Alexandr (764)

Thu Mar 3 '11 3:03pm Re: Interpretation SAP coefficients Alex Granovsky (945)

Thu Feb 24 '11 11:55pm s-squared Masoud Nahali (563)

Sat Feb 26 '11 1:18pm Re: s-squared Alex Granovsky (457)

Sat Feb 26 '11 11:59pm Re^2: s-squared Masoud Nahali (898)

Tue Mar 1 '11 3:11pm Re^3: s-squared Alex Granovsky (540)

Tue Feb 8 '11 10:58pm frequencies in MCSCF Jonas Baltrusaitis (572)

Thu Feb 10 '11 7:41pm Re: frequencies in MCSCF Jonas Baltrusaitis (497)

Wed Feb 23 '11 4:35pm Re^2: frequencies in MCSCF Alex Granovsky (505)

Wed Feb 23 '11 3:52pm Re: frequencies in MCSCF Alex Granovsky (520)

Sat Feb 26 '11 5:41pm Re^2: frequencies in MCSCF Jonas Baltrusaitis (447)

Thu Mar 3 '11 3:20pm Re^3: frequencies in MCSCF Alex Granovsky (543)

Tue Feb 8 '11 3:57pm Hessian calculation using SA-CASSCF with symmetry Thomas (1104)
Mon Feb 7 '11 9:38pm Clarification about basis sets and ECPs Luca Maidich (636)

Tue Feb 8 '11 2:08pm Re: Clarification about basis sets and ECPs Masoud Nahali (554)

Mon Feb 7 '11 5:38pm BAD DELOCALIZED COORDINATES Masoud Nahali (766)

Mon Feb 7 '11 6:21pm Re: BAD DELOCALIZED COORDINATES Luca Maidich (647)

Tue Feb 8 '11 0:31am Re^2: BAD DELOCALIZED COORDINATES Masoud Nahali (998)

Tue Feb 8 '11 3:25pm Re: BAD DELOCALIZED COORDINATES Pedro Silva (801)

Wed Feb 9 '11 2:00am Re^2: BAD DELOCALIZED COORDINATES Masoud Nahali (664)

Thu Feb 10 '11 4:30pm Re^3: BAD DELOCALIZED COORDINATES Pedro Silva (487)

Thu Feb 10 '11 8:32pm Re^4: BAD DELOCALIZED COORDINATES Masoud Nahali (477)

Sun Feb 6 '11 0:29am procprg file in combination with SGE Jonas Baltrusaitis (530)

Sun Feb 6 '11 11:46pm Re: procprg file in combination with SGE Alex Granovsky (479)

Tue Feb 8 '11 10:55pm Re^2: procprg file in combination with SGE Jonas Baltrusaitis (456)

Wed Feb 23 '11 4:47pm , Re^3: procprg file in combination with SGE Alex Granovsky (754)

Mon Jan 31 '11 1:14am MCSCF state tracking question Thomas (593)

Mon Jan 31 '11 3:12am Re: MCSCF state tracking question Alex Granovsky (820)

Sun Jan 30 '11 1:54pm $IRC keyword definition Luca Maidich (730)

Mon Jan 31 '11 3:25am Re: $IRC keyword definition Alex Granovsky (658)

Sat Feb 5 '11 4:31pm Re^2: $IRC keyword definition Luca Maidich (574)

Thu Jun 6 '13 12:47pm Re^3: $IRC keyword definition Leira Ruth A. F. (403)

Thu Jun 6 '13 2:32pm Re^4: $IRC keyword definition Luca Maidich (436)

Thu Jun 6 '13 7:16pm Re^5: $IRC keyword definition Leira Ruth A. F. (315)

Fri Jun 7 '13 0:45am Re^6: $IRC keyword definition Luca Maidich (377)

Fri Jun 7 '13 10:48am Re^7: $IRC keyword definition Leira Ruth A. F. (417)

Sun Jan 30 '11 1:29pm problem when runing Firefly in parelell (mpich2) Slava (762)

Sun Jan 30 '11 6:49pm Re: problem when runing Firefly in parelell (mpich2) Slava (2415)

Fri Jan 28 '11 6:24pm mpich-mx-1.2.7..7-gcc.i386 Eldar Mamin (663)

Sun Jan 30 '11 10:02am Re: mpich-mx-1.2.7..7-gcc.i386 Alex Granovsky (500)

Thu Feb 3 '11 2:16pm Re^2: mpich-mx-1.2.7..7-gcc.i386 - solved Eldar Mamin (484)

Fri Feb 4 '11 5:44pm Re^3: mpich-mx-1.2.7..7-gcc.i386 - solved Alex Granovsky (603)

Fri Jan 28 '11 7:27am ICHARG in transition metal (III) complexes DamianB (728)

Fri Jan 28 '11 2:57pm Re: ICHARG in transition metal (III) complexes Andrei V Scherbinin (607)

Thu Jan 27 '11 10:15pm Breaking the bond of molecule in IRC run Pavel Butrimov (582)

Fri Jan 28 '11 9:40pm Re: Breaking the bond of molecule in IRC run Masoud Nahali (499)

Tue Jan 25 '11 4:41pm NCONV Masoud Nahali (580)

Fri Jan 28 '11 3:10pm Re: NCONV Andrei V Scherbinin (528)

Fri Jan 28 '11 6:03pm Re^2: NCONV Masoud Nahali (536)

Fri Jan 28 '11 7:00pm Re^3: NCONV Andrei V Scherbinin (538)

Mon Jan 31 '11 9:46pm Re^4: NCONV Alex Granovsky (743)

Mon Jan 24 '11 9:51pm Breaking the bond of molecule in IRC run Pavel Butrimov (546)

Thu Jan 27 '11 7:08pm Re: Breaking the bond of molecule in IRC run Fabian Weber (522)
Mon Jan 31 '11 9:57pm Re: Breaking the bond of molecule in IRC run Alex Granovsky (514)

Sun Jan 23 '11 5:23pm SCF convergence Masoud Nahali (625)

Mon Jan 24 '11 1:11am Re: SCF convergence sanya (532)

Mon Jan 24 '11 6:38pm Re^2: SCF convergence Masoud Nahali (606)

Mon Jan 24 '11 10:52pm Re^3: SCF convergence sanya (560)

Mon Jan 31 '11 10:07pm Re: SCF convergence Alex Granovsky (858)

Sat Jan 22 '11 1:02am What criterion of comparison of structures by means of Chemcraft?, Alexandr (758)
Fri Jan 21 '11 4:59pm ECP Basis set in external file Denis Zavelev (1013)

Sat Jan 22 '11 12:39pm Re: ECP Basis set in external file Roman Zubatyuk (791)

Mon Jan 24 '11 6:44pm Re^2: ECP Basis set in external file Denis Zavelev (765)

Tue Feb 1 '11 2:19pm Re^3: ECP Basis set in external file Alex Granovsky (1076)

Thu Jan 20 '11 0:15am How to consider HARMONIC ZERO POINT ENERGY? Alexandr (688)

Thu Jan 20 '11 12:33pm Re: How to consider HARMONIC ZERO POINT ENERGY? Fabian Weber (800)

Thu Jan 20 '11 10:32pm Re^2: How to consider HARMONIC ZERO POINT ENERGY? Alexandr (984)

Fri Jan 21 '11 0:41am Re^3: How to consider HARMONIC ZERO POINT ENERGY? sanya (868)

Wed Mar 16 '11 1:22am Re^4: How to consider HARMONIC ZERO POINT ENERGY? Jim Kress (681)

Tue Jan 11 '11 0:15am linear dependence and gradient out of range errors David G. (1476)

Tue Jan 11 '11 5:29pm Re: linear dependence and gradient out of range errors Fabian Weber (1058)

Tue Jan 11 '11 10:15pm Re^2: linear dependence and gradient out of range errors David G. (685)

Wed Jan 12 '11 10:27am Re^3: linear dependence and gradient out of range errors Fabian Weber (1233)

Wed Jan 12 '11 11:56am Re^4: linear dependence and gradient out of range errors David G. (709)

Wed Jan 12 '11 3:30pm Re^5: linear dependence and gradient out of range errors sanya (648)

Wed Jan 12 '11 9:51pm Re^6: linear dependence and gradient out of range errors David G. (1434)

Thu Jan 13 '11 1:11am Re^7: linear dependence and gradient out of range errors sanya (630)

Thu Jan 13 '11 3:41am Re^8: linear dependence and gradient out of range errors David G. (713)

Thu Jan 13 '11 11:59am Re^9: linear dependence and gradient out of range errors sanya (562)
Thu Jan 13 '11 6:45pm Re^9: linear dependence and gradient out of range errors David G. (1226)
Fri Jan 14 '11 1:35am Re^9: linear dependence and gradient out of range errors sanya (565)
Fri Jan 14 '11 1:38am Re^9: linear dependence and gradient out of range errors sanya (638)
Fri Jan 14 '11 3:42am Re^9: linear dependence and gradient out of range errors David G. (675)
Fri Jan 14 '11 4:36pm Re^9: linear dependence and gradient out of range errors sanya (1194)

Sun Jan 9 '11 8:55pm runtyp=hessian and PCM Alexandr (1165)
Sat Jan 8 '11 4:58am NO $ECP GROUP FOUND FOR ECP=READ B. Koa (801)

Sun Jan 9 '11 10:08am Re: NO $ECP GROUP FOUND FOR ECP=READ Alex Granovsky (651)

Mon Jan 10 '11 11:33am Re^2: NO $ECP GROUP FOUND FOR ECP=READ B. Koa (1366)

Mon Jan 10 '11 3:36pm Re^3: NO $ECP GROUP FOUND FOR ECP=READ Alex Granovsky (862)

Sat Jan 8 '11 3:18am z-matrix format and DLC David G. (1410)

Sun Jan 9 '11 10:26am Re: z-matrix format and DLC Alex Granovsky (1399)

Thu Jan 6 '11 6:56pm CPU ALLOTMENT? Alexandr (1468)

Sun Jan 9 '11 10:14am Re: CPU ALLOTMENT? Alex Granovsky (1865)

Wed Jan 5 '11 11:00pm Firefly with CUDA-enabled MP4 code is now available for Linux Alex Granovsky (5743)

Thu Jan 6 '11 4:52pm Re: Firefly with CUDA-enabled MP4 code is now available for Linux - follow-up on CUDA security hole Alex Granovsky (3381)

Fri Jan 7 '11 11:10pm Re^2: Firefly with CUDA-enabled MP4 code is now available for Linux - follow-up on CUDA security hole Alex Granovsky (1837)

Tue Jan 11 '11 8:07am Re^3: Firefly with CUDA-enabled MP4 code is now available for Linux - follow-up on CUDA security hole Alex Granovsky (1812)

Sun Jan 30 '11 10:10am Re^4: Firefly with CUDA-enabled MP4 code is now available for Linux - follow-up on CUDA security hole Alex Granovsky (671)

Wed Mar 16 '11 1:25am Re^5: Firefly with CUDA-enabled MP4 code is now available for Linux - follow-up on CUDA security hole Jim Kress (517)

Sat Mar 19 '11 1:06pm Re^6: Firefly with CUDA-enabled MP4 code is now available for Linux - follow-up on CUDA security hole Alex Granovsky (510)

Wed Jan 5 '11 9:02am Settings for FF over Intel MPI with InfiniBand adapters. Solntsev Pasha (1522)

Tue Jan 11 '11 7:37am Re: Settings for FF over Intel MPI with InfiniBand adapters. Alex Granovsky (637)

Sun Jan 2 '11 3:19pm CBS David G. (632)

Wed Jan 5 '11 12:14pm Re: CBS Alex Granovsky (631)

Mon Dec 27 '10 1:01pm Firefly 8.0.0 CUDA on GTX460 Jeff Johns (1502)

Wed Mar 16 '11 1:26am Re: Firefly 8.0.0 CUDA on GTX460 Jim Kress (736)

Fri Dec 24 '10 11:23pm Where KDIAG in the group $GUESS? Alexandr (654)

Sun Jan 2 '11 3:12am Re: Where KDIAG in the group $GUESS? Alex Granovsky (494)

Sun Jan 2 '11 7:50pm Re^2: Where KDIAG in the group $GUESS? Alexandr (622)

Sun Jan 9 '11 11:27am Re^3: Where KDIAG in the group $GUESS? Alex Granovsky (801)

Sun Jan 9 '11 9:35pm Re^4: Where KDIAG in the group $GUESS? Alexandr (515)

Wed Dec 22 '10 11:25pm PCM and the radius of the spheres Alexandr (663)

Thu Dec 23 '10 8:23am Re: PCM and the radius of the spheres Alex Granovsky (1907)

Tue Dec 21 '10 8:24pm Firefly 7.1.G/Linux Signal 7 caught issue - patch is now available Alex Granovsky (1004)
Mon Dec 20 '10 7:21pm fixing the position of atoms and partial hessian analysis David G. (725)

Tue Dec 21 '10 9:37pm Re: fixing the position of atoms and partial hessian analysis Alex Granovsky (893)

Mon Dec 20 '10 4:06pm Additional XMCQDPT questions Thomas (715)

Mon Dec 20 '10 4:17pm Re: Additional XMCQDPT questions Thomas (655)

Wed Dec 22 '10 12:08pm Re^2: Additional XMCQDPT questions Vladimir A. Mironov (508)

Mon Dec 20 '10 6:27pm Re: Additional XMCQDPT questions sanya (599)
Wed Dec 22 '10 3:17pm Re: Additional XMCQDPT questions Alex Granovsky (809)

Wed Dec 22 '10 7:18pm Re^2: Additional XMCQDPT questions Thomas (568)

Sat Dec 18 '10 3:33am about DLC Gomathi (603)

Sat Dec 18 '10 12:37pm Re: about DLC Vladimir A. Mironov (662)

Sat Jan 1 '11 4:43am Re^2: about DLC Gomathi (625)

Wed Dec 15 '10 3:53pm Speeding-up optimization and vibrational analysis Danas (2199)

Thu Dec 16 '10 0:55am Re: Speeding-up optimization and vibrational analysis sanya (674)
Thu Dec 16 '10 11:53am Re: Speeding-up optimization and vibrational analysis Vladimir A. Mironov (1631)

Thu Dec 16 '10 7:30pm Re^2: Speeding-up optimization and vibrational analysis Danas (669)

Thu Dec 16 '10 8:10pm Re^3: Speeding-up optimization and vibrational analysis Vladimir A. Mironov (568)
Fri Dec 17 '10 2:18am Re^3: Speeding-up optimization and vibrational analysis sanya (594)
Wed Dec 22 '10 6:51pm Re^3: Speeding-up optimization and vibrational analysis Alex Granovsky (690)

Wed Dec 15 '10 0:08am reading a line Masoud Nahali (884)

Wed Dec 15 '10 3:07am Re: reading a line Solntsev Pasha (596)

Wed Dec 15 '10 10:49am Re^2: reading a line Masoud Nahali (566)

Wed Dec 15 '10 5:12pm Re^3: reading a line Alex Granovsky (589)

Sat Dec 11 '10 10:16am Coulomb integrals in the basis of molecular orbitals Dmitry (664)

Sat Dec 11 '10 8:01pm Re: Coulomb integrals in the basis of molecular orbitals Alex Granovsky (524)

Sat Dec 11 '10 8:32pm Re^2: Coulomb integrals in the basis of molecular orbitals Dmitry (536)

Mon Dec 13 '10 9:03pm Re^3: Coulomb integrals in the basis of molecular orbitals Alex Granovsky (532)

Mon Dec 13 '10 11:30pm Re^4: Coulomb integrals in the basis of molecular orbitals Dmitry (610)

Thu Dec 9 '10 3:38am RPES scan initial coordinates sei higahsiya (581)

Thu Dec 9 '10 5:02am Re: RPES scan initial coordinates Pavel Strashnov (561)

Thu Dec 9 '10 6:31am Re^2: RPES scan initial coordinates sei higahsiya (556)

Fri Dec 10 '10 2:56am Re^3: RPES scan initial coordinates Pavel Strashnov (694)

Sat Dec 11 '10 5:24pm Re^4: RPES scan initial coordinates Alex Granovsky (558)

Mon Dec 13 '10 12:12pm Re^5: RPES scan initial coordinates Fabian Weber (513)

Mon Dec 13 '10 8:57pm Re^6: RPES scan initial coordinates Alex Granovsky (557)

Wed Dec 15 '10 2:04am Re^4: RPES scan initial coordinates sei higahsiya (502)

Thu Dec 23 '10 8:35am Re^5: RPES scan initial coordinates Alex Granovsky (862)

Wed Dec 8 '10 8:37pm Dissociation energy of diatomic molecules David G. (897)

Thu Dec 9 '10 5:35pm Re: Dissociation energy of diatomic molecules sanya (939)

Tue Dec 7 '10 9:03am State-averaged CASSCF. Solntsev Pasha (720)

Sat Dec 11 '10 7:55pm Re: State-averaged CASSCF. Alex Granovsky (2739)

Tue Dec 7 '10 7:16am Different bases for specific atoms tanggo81 (620)

Thu Dec 9 '10 4:42pm Re: Different bases for specific atoms Fabian Weber (579)

Fri Dec 10 '10 1:46pm Re^2: Different bases for specific atoms tanggo81 (514)

Fri Dec 10 '10 5:18pm Re^3: Different bases for specific atoms sanya (522)

Sat Dec 11 '10 5:05pm Re^4: Different bases for specific atoms tanggo81 (978)

Sat Dec 11 '10 5:33pm Re^5: Different bases for specific atoms sanya (674)

Sat Dec 11 '10 5:48pm Re^6: Different bases for specific atoms tanggo81 (629)

Sun Dec 5 '10 8:48pm CUDA on SMP running in parallel Alexander (958)

Mon Dec 6 '10 7:33pm Re: CUDA on SMP running in parallel Alex Granovsky (1328)

Tue Dec 7 '10 1:23am Re^2: CUDA on SMP running in parallel Alexander (720)

Wed Dec 1 '10 6:05am about TS search Gomathi (633)

Sat Dec 11 '10 8:05pm Re: about TS search Alex Granovsky (534)

Sat Dec 18 '10 3:25am Re^2: about TS search Gomathi (517)

Tue Nov 30 '10 12:18pm Performance Wohlschlager Christian (590)

Fri Dec 3 '10 10:01am Re: Performance Alex Granovsky (567)

Mon Nov 29 '10 11:47pm disable SOSCF during MCSCF Jonas Baltrusaitis (696)

Thu Dec 2 '10 1:16pm Re: disable SOSCF during MCSCF Alex Granovsky (929)

Sat Nov 27 '10 12:36pm Linux and Firefly Wohlschlager Christian (675)

Sat Nov 27 '10 10:25pm Re: Linux and Firefly Solntsev Pasha (659)
Sat Nov 27 '10 10:39pm , Re: Linux and Firefly Alexei Popov (558)
Mon Nov 29 '10 2:20pm Re: Linux and Firefly Alex Granovsky (650)

Wed Jan 5 '11 11:10pm Re^2: Linux and Firefly Alex Granovsky (542)

Wed Nov 24 '10 6:37pm Fico Error of "Unable to create/chdir to temporary working directory" Gang Lv (3235)

Mon Nov 29 '10 2:37pm Re: Fico Error of "Unable to create/chdir to temporary working directory" Alex Granovsky (810)

Tue Nov 23 '10 5:36pm broken symmetry during MCSCF Jonas Baltrusaitis (1439)

Tue Nov 23 '10 9:43pm Re: broken symmetry during MCSCF Solntsev Pasha (764)

Wed Nov 24 '10 7:58pm Re^2: broken symmetry during MCSCF Alex Granovsky (1607)

Thu Nov 18 '10 3:51pm Fock matrix in the basis of molecular orbitals Dmitry (669)

Sat Nov 20 '10 12:38pm Re: Fock matrix in the basis of molecular orbitals Alex Granovsky (543)

Sat Nov 20 '10 3:47pm Re^2: Fock matrix in the basis of molecular orbitals Dmitry (950)

Tue Nov 16 '10 7:36pm Memory for CASSCF(8,8) Solntsev Pasha (708)

Tue Nov 16 '10 10:55pm Re: Memory for CASSCF(8,8) Pavel Strashnov (706)

Wed Nov 17 '10 1:38am Re^2: Memory for CASSCF(8,8) Solntsev Pasha (858)

Thu Nov 18 '10 4:15am Re^3: Memory for CASSCF(8,8) Solntsev Pasha (680)

Sat Nov 20 '10 1:18pm Re^4: Memory for CASSCF(8,8) Alex Granovsky (696)

Sun Nov 21 '10 7:29am Re^5: Memory for CASSCF(8,8) Solntsev Pasha (732)

Mon Nov 29 '10 3:23pm Re^6: Memory for CASSCF(8,8) Alex Granovsky (686)

Sat Nov 20 '10 12:52pm Re: Memory for CASSCF(8,8) Alex Granovsky (581)

Sun Nov 21 '10 7:42am Re^2: Memory for CASSCF(8,8) Solntsev Pasha (649)

Mon Nov 29 '10 3:29pm Re^3: Memory for CASSCF(8,8) Alex Granovsky (640)

Tue Nov 16 '10 8:50am how to set temperature in input file? Mahesh Bhatt (689)

Mon Nov 29 '10 3:36pm Re: how to set temperature in input file? Alex Granovsky (793)

Mon Nov 15 '10 2:51pm ERROR: UNABLE TO PROJECT DLC! Yura Vishnevskiy (727)

Mon Nov 15 '10 6:59pm Re: ERROR: UNABLE TO PROJECT DLC! Pavel Strashnov (635)

Mon Nov 15 '10 11:18pm Re^2: ERROR: UNABLE TO PROJECT DLC! Yura Vishnevskiy (628)

Mon Nov 15 '10 12:24pm pcm solvnt with water Mahesh Bhatt (1107)

Sat Nov 20 '10 1:35pm Re: pcm solvnt with water Alex Granovsky (1302)

Sun Nov 14 '10 2:31pm How to calculate zero point energies for molecules or clusters using pcgamess/firefly? Mahesh Bhatt (848)

Mon Nov 15 '10 2:23am Re: How to calculate zero point energies for molecules or clusters using pcgamess/firefly? sanya (2096)

Fri Nov 12 '10 11:16pm Half-core-hole calculation with Firefly Gregor Kladnik (609)

Sat Nov 20 '10 1:56pm Re: Half-core-hole calculation with Firefly Alex Granovsky (568)

Wed Nov 10 '10 10:25pm Geometry optimization with artifitial restrictions for part of molecule Pavel Semenyuk (613)

Mon Nov 15 '10 2:19am Re: Geometry optimization with artifitial restrictions for part of molecule sanya (557)

Thu Nov 18 '10 1:39pm Re^2: Geometry optimization with artifitial restrictions for part of molecule Pavel Semenyuk (629)

Thu Nov 4 '10 7:50pm Error in calculation on two processors Eldar Mamin (651)

Sat Nov 6 '10 9:55am Re: Error in calculation on two processors Alex Granovsky (881)

Sun Nov 7 '10 9:06pm Re^2: Error in calculation on two processors Eldar Mamin (589)

Sun Nov 7 '10 11:50pm Re^3: Error in calculation on two processors Alex Granovsky (595)

Tue Nov 9 '10 0:10am Re^4: Error in calculation on two processors Eldar Mamin (709)

Thu Nov 11 '10 9:20pm Re^5: Error in calculation on two processors Alex Granovsky (834)

Fri Nov 12 '10 11:28pm Re^6: Error in calculation on two processors Eldar Mamin (625)

Sat Nov 13 '10 0:04am Re^7: Error in calculation on two processors Alex Granovsky (679)

Mon Nov 1 '10 9:54pm Using ZMT for diatomic calculations. Grigory (705)

Tue Nov 2 '10 2:53pm Re: Using ZMT for diatomic calculations. sanya (628)

Tue Nov 2 '10 5:47pm Re^2: Using ZMT for diatomic calculations. Grigory (549)

Tue Nov 2 '10 7:25pm Re: Using ZMT for diatomic calculations. Davide Vanossi (601)

Sun Nov 7 '10 11:55pm Re^2: Using ZMT for diatomic calculations. Alex Granovsky (541)

Mon Nov 1 '10 12:02pm New feature in Aimall Vyacheslav (665)

Tue Nov 2 '10 2:45pm Re: New feature in Aimall Anton Cherkasov (650)
Tue Nov 2 '10 4:09pm Re: New feature in Aimall Alex Granovsky (600)

Tue Nov 2 '10 8:09pm Re^2: New feature in Aimall Vyacheslav (612)

Thu Oct 28 '10 7:05am Erroneous hessian with PCM. Pavel Strashnov (786)

Sun Oct 31 '10 2:52pm Re: Erroneous hessian with PCM. Alex Granovsky (701)

Sun Oct 31 '10 5:20pm Re^2: Erroneous hessian with PCM. Pavel Strashnov (501)

Sun Oct 31 '10 10:00pm Re^3: Erroneous hessian with PCM. Alex Granovsky (567)

Tue Nov 2 '10 4:26pm Re^4: Erroneous hessian with PCM. Alex Granovsky (600)

Tue Oct 26 '10 1:10pm Tesla c2050 GadievRadik (748)

Tue Oct 26 '10 6:50pm Re: Tesla c2050 Alex Granovsky (589)

Wed Oct 27 '10 10:57am Re^2: Tesla c2050 GadievRadik (550)

Sun Nov 7 '10 11:57pm Re^3: Tesla c2050 Alex Granovsky (523)

Thu Nov 11 '10 12:09pm Re^4: Tesla c2050 GadievRadik (531)

Thu Nov 11 '10 7:07pm Re^5: Tesla c2050 Alex Granovsky (546)

Fri Nov 12 '10 9:53am Re^6: Tesla c2050 GadievRadik (539)

Fri Nov 12 '10 11:07am Re^7: Tesla c2050 Alex Granovsky (463)

Fri Nov 12 '10 2:45pm Re^8: Tesla c2050 GadievRadik (544)

Fri Nov 12 '10 11:39pm Re^9: Tesla c2050 Alex Granovsky (560)
Sat Nov 13 '10 9:09pm Re^9: Tesla c2050 GadievRadik (584)
Mon Nov 15 '10 2:57pm Re^9: Tesla c2050 Alex Granovsky (597)
Tue Nov 16 '10 2:24pm Re^9: Tesla c2050 GadievRadik (536)
Sat Nov 20 '10 2:06pm Re^9: Tesla c2050 Alex Granovsky (594)

Tue Oct 26 '10 7:30am problem in finding the TS Gomathi (561)

Sun Oct 31 '10 1:53pm Re: problem in finding the TS Alex Granovsky (523)

Fri Oct 22 '10 10:59am How to run FF using external basis.lib with ECP basis? Vyacheslav (635)

Tue Oct 26 '10 4:12pm Re: How to run FF using external basis.lib with ECP basis? Masoud Nahali (701)

Thu Oct 28 '10 12:29pm Re^2: How to run FF using external basis.lib with ECP basis? Vyacheslav (586)

Thu Oct 28 '10 1:14pm Re^3: How to run FF using external basis.lib with ECP basis? Pedro Silva (536)

Thu Oct 28 '10 5:31pm Re^4: How to run FF using external basis.lib with ECP basis? Vyacheslav (559)

Thu Oct 28 '10 5:49pm Re^5: How to run FF using external basis.lib with ECP basis? Masoud Nahali (525)
Fri Oct 29 '10 2:11pm Re^5: How to run FF using external basis.lib with ECP basis? Pedro Silva (579)

Mon Nov 1 '10 11:22am Re^6: How to run FF using external basis.lib with ECP basis? Vyacheslav (652)

Sun Oct 31 '10 2:12pm Re^3: How to run FF using external basis.lib with ECP basis? Alex Granovsky (619)

Mon Nov 1 '10 11:25am Re^4: How to run FF using external basis.lib with ECP basis? Vyacheslav (561)

Wed Oct 20 '10 3:39am MCSCF. How to get more speed? Solntsev Pasha (671)

Wed Oct 20 '10 12:19pm Re: MCSCF. How to get more speed? Vladimir A. Mironov (611)

Wed Oct 20 '10 8:08pm Re^2: MCSCF. How to get more speed? Solntsev Pasha (580)

Thu Oct 21 '10 11:13pm Re^3: MCSCF. How to get more speed? Alex Granovsky (701)

Tue Oct 19 '10 3:42am CD with MCSCF Jonas Baltrusaitis (618)
Mon Oct 18 '10 1:23am CASSCF/MCQDPT input files questions Thomas (791) {1}

Mon Oct 18 '10 5:15pm Re: CASSCF/MCQDPT input files questions sanya (668)

Tue Oct 19 '10 11:30am Re^2: CASSCF/MCQDPT input files questions Thomas (1740)

Tue Oct 19 '10 2:02pm Re^3: CASSCF/MCQDPT input files questions sanya (756)

Wed Oct 20 '10 12:44pm Re^4: CASSCF/MCQDPT input files questions Thomas (767)

Thu Oct 21 '10 1:05pm Re^5: CASSCF/MCQDPT input files questions sanya (605)

Thu Oct 21 '10 4:25pm Re^6: CASSCF/MCQDPT input files questions Thomas (965)

Fri Oct 22 '10 6:27pm Re^7: CASSCF/MCQDPT input files questions sanya (266)

Mon Oct 25 '10 12:37pm Re^5: CASSCF/MCQDPT input files questions Alex Granovsky (487)

Sun Oct 31 '10 2:26pm Re^6: CASSCF/MCQDPT input files questions Thomas (552)

Tue Oct 19 '10 10:00pm Re^2: CASSCF/MCQDPT input files questions Alex Granovsky (631)

Tue Oct 19 '10 9:56pm Re: CASSCF/MCQDPT input files questions Alex Granovsky (767)

Sun Oct 17 '10 2:16pm view/edit an input file which includes external basis sets and ECPs B. Koa (616)

Sun Oct 17 '10 3:15pm Re: view/edit an input file which includes external basis sets and ECPs Masoud Nahali (692)
Mon Oct 18 '10 2:46pm Re: view/edit an input file which includes external basis sets and ECPs Anton Cherkasov (571)

Thu Oct 14 '10 11:58pm Problem with more then 1 node. Solntsev Pasha (750)

Fri Oct 15 '10 9:06pm Re: Problem with more then 1 node. Solntsev Pasha (831)

Thu Oct 14 '10 1:29pm Low CPU Utilization on 1 of cluster nodes. Olga (608)

Sat Oct 16 '10 6:26pm Re: Low CPU Utilization on 1 of cluster nodes. Alex Granovsky (557)

Thu Oct 14 '10 12:29pm Vibrational frequencies for open shell systems Amir Nasser Shamkhali (555)

Sat Oct 16 '10 6:30pm Re: Vibrational frequencies for open shell systems Alex Granovsky (536)

Mon Oct 11 '10 9:47pm error in first start on cluster Eldar Mamin (550)

Tue Oct 12 '10 1:20pm Re: error in first start on cluster Vladimir A. Mironov (568)

Thu Nov 4 '10 7:26pm Re^2: error in first start on cluster Eldar Mamin (1208)

Sun Oct 10 '10 1:38pm Spin density matrix for Post-Hartree-Fock Leonid (586)

Mon Oct 11 '10 7:18am Re: Spin density matrix for Post-Hartree-Fock Alex Granovsky (742)

Fri Oct 8 '10 4:06pm Geometry Optimization does not converged after many iterations Amir Nasser Shamkhali (674)

Fri Oct 8 '10 4:12pm Re: Geometry Optimization does not converged after many iterations Amir Nasser Shamkhali (579)

Sat Oct 9 '10 4:10pm Re^2: Geometry Optimization does not converged after many iterations benjoe rey (1126)

Mon Oct 11 '10 7:13am Re: Geometry Optimization does not converged after many iterations Alex Granovsky (1192)

Mon Oct 11 '10 12:28pm Re^2: Geometry Optimization does not converged after many iterations Richard (561)

Mon Oct 11 '10 1:50pm Re^3: Geometry Optimization does not converged after many iterations Alex Granovsky (702)

Fri Oct 8 '10 3:09pm Lower Intermediate Energy benjoe rey (581)

Sat Oct 9 '10 1:16am Re: Lower Intermediate Energy sanya (635)

Sat Oct 9 '10 5:38am Re^2: Lower Intermediate Energy benjoe rey (1025)

Sat Oct 9 '10 10:47am Re^3: Lower Intermediate Energy sanya (687)

Sat Oct 9 '10 12:40pm Re^4: Lower Intermediate Energy benjoe rey (523)

Sun Oct 10 '10 0:20am Re^5: Lower Intermediate Energy sanya (482)

Sun Oct 10 '10 6:42am Re^6: Lower Intermediate Energy benjoe rey (442)

Sun Oct 10 '10 2:01pm Re^7: Lower Intermediate Energy sanya (540)

Thu Oct 7 '10 4:42am MG3S basis set Masoud Nahali (668)

Fri Oct 8 '10 11:45am Re: MG3S basis set Alex Granovsky (562)

Sat Oct 9 '10 1:16am Re^2: MG3S basis set Masoud Nahali (590)

Sun Oct 10 '10 9:36pm Re^3: MG3S basis set Jim Kress (512)

Tue Oct 12 '10 7:30am Re^4: MG3S basis set Masoud Nahali (613)

Thu Oct 14 '10 0:54am Re^5: MG3S basis set Alex Granovsky (1324)

Wed Oct 6 '10 6:44pm NBO 5.0 or 4.0 ... Masoud Nahali (799)

Thu Oct 7 '10 5:18am Re: NBO 5.0 or 4.0 ... Masoud Nahali (1727)

Tue Oct 5 '10 4:01pm AIM extended wavefunction file or Gaussian checkpoint file Anton Cherkasov (1441)

Mon Oct 11 '10 7:16am Re: AIM extended wavefunction file or Gaussian checkpoint file Alex Granovsky (885)

Wed Oct 13 '10 12:27pm Re^2: AIM extended wavefunction file or Gaussian checkpoint file Anton Cherkasov (841)

Thu Oct 14 '10 1:02am Re^3: AIM extended wavefunction file or Gaussian checkpoint file Alex Granovsky (1174)

Fri Oct 1 '10 10:18am Reactant/Product Optimizations benjoe rey (652)

Sat Oct 2 '10 1:11am Re: Reactant/Product Optimizations sanya (574)

Sat Oct 2 '10 1:31pm Re^2: Reactant/Product Optimizations Vladimir A. Mironov (574)

Sat Oct 2 '10 2:18pm Re^3: Reactant/Product Optimizations sanya (552)

Sat Oct 9 '10 5:40am Re^4: Reactant/Product Optimizations benjoe rey (1512)

Mon Oct 4 '10 1:38pm Re: Reactant/Product Optimizations Alexei Popov (566)

Fri Oct 8 '10 3:05pm Re^2: Reactant/Product Optimizations benjoe rey (516)

Mon Oct 11 '10 7:19am Re^3: Reactant/Product Optimizations Alex Granovsky (591)

Wed Sep 29 '10 10:08am error(transforming internals to cartesians),relaxed surface scan with dlc's Slava (590)

Wed Sep 29 '10 6:56pm Re: error(transforming internals to cartesians),relaxed surface scan with dlc's Slava (584)

Mon Oct 4 '10 1:56pm Re^2: error(transforming internals to cartesians),relaxed surface scan with dlc's Alexei Popov (755)

Tue Sep 28 '10 2:58pm SCF problems Pedro Silva (700)

Tue Sep 28 '10 7:39pm Re: SCF problems Alex Granovsky (617)

Tue Sep 28 '10 10:25pm Re^2: SCF problems Pedro Silva (622)

Mon Oct 4 '10 1:36pm Re^3: SCF problems Alexei Popov (701)

Tue Oct 5 '10 11:44am Re^4: SCF problems Pedro Silva (628)

Mon Sep 27 '10 1:15pm Firefly runs on 1 node on cluster and doesn't run on 2 nodes. Olga (631)

Wed Sep 29 '10 9:27pm Re: Firefly runs on 1 node on cluster and doesn't run on 2 nodes. Olga (545)

Sun Sep 26 '10 4:11pm Follow-up on problems (signal 7 caught) running Firefly under latest Linux kernels Alexei Popov (1009)
Fri Sep 24 '10 11:56pm Re:NBO Lucas (655)
Fri Sep 24 '10 4:58am NBO Lucas (597)

Fri Sep 24 '10 9:13am Re: NBO Masoud Nahali (584)

Sat Sep 25 '10 8:17am Re^2: NBO Alex Granovsky (623)

Tue Sep 21 '10 0:36am relaxed surface scan, problem with coordinates Slava (847)

Tue Sep 21 '10 8:02pm Re: relaxed surface scan, problem with coordinates Vladimir A. Mironov (701)

Mon Sep 20 '10 2:42pm optimization process and transition state B. Koa (679)

Sun Sep 26 '10 10:26am Re: optimization process and transition state Alex Granovsky (619)

Tue Sep 28 '10 9:39pm Re^2: optimization process and transition state B. Koa (523)

Sun Sep 12 '10 10:58pm Problem with internal coordinates Pavel Butrimov (818)

Mon Sep 13 '10 7:24pm Re: Problem with internal coordinates Pedro Silva (711)

Sat Sep 11 '10 4:36pm about irc Gomathi (733)

Sun Sep 12 '10 1:14pm Re: about irc Alexei Popov (700)

Wed Sep 8 '10 10:37am FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gregor Kladnik (2062)

Wed Sep 8 '10 11:36am Re: FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Alex Granovsky (843)

Wed Sep 8 '10 3:51pm Re^2: FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gregor Kladnik (937)

Mon Nov 15 '10 1:57pm Re^3: FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Alex Granovsky (701)

Fri Dec 3 '10 9:53am Re^4: FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Alex Granovsky (510)

Sat Apr 30 '11 11:13pm Re^5: FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gena (528)

Sat Apr 30 '11 11:34pm Re^6: FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Alex Granovsky (425)

Mon May 2 '11 1:08am Re^7: FireFly Crashes on Ubuntu 10.04: "TID 1880 caught signal 7, exiting" Gena (483)

Tue Sep 7 '10 2:56pm Perfluorinated carboxylic acid geo opt fails with no indication why. Gordon (623)

Tue Sep 7 '10 7:40pm Re: Perfluorinated carboxylic acid geo opt fails with no indication why. Alex Granovsky (736)

Sat Sep 18 '10 9:35am Re^2: Perfluorinated carboxylic acid geo opt fails with no indication why. Gordon (1993)

Sun Sep 5 '10 9:03pm decomposition of normal-coordinate vibrational frequencies Slava (658)

Mon Sep 6 '10 10:33pm Re: decomposition of normal-coordinate vibrational frequencies Alex Granovsky (799)

Tue Sep 7 '10 0:22am Re^2: decomposition of normal-coordinate vibrational frequencies Slava (590)

Sun Sep 5 '10 12:19pm external basis sets and pseudo-potentials barfi (660)

Sun Sep 5 '10 6:38pm Re: external basis sets and pseudo-potentials sanya (522)

Mon Sep 6 '10 4:26pm Re^2: external basis sets and pseudo-potentials B. Koa (598)

Mon Sep 6 '10 10:51pm Re^3: external basis sets and pseudo-potentials sanya (618)

Tue Sep 7 '10 2:19pm Re^4: external basis sets and pseudo-potentials B. Koa (532)

Tue Sep 7 '10 8:04pm Re^5: external basis sets and pseudo-potentials Alex Granovsky (552)

Mon Sep 6 '10 11:46pm Re: external basis sets and pseudo-potentials sanya (513)

Tue Sep 7 '10 9:01pm Re^2: external basis sets and pseudo-potentials B. Koa (481)

Sat Sep 4 '10 3:11pm Running in parallel on cluster Olga (604) {1}

Mon Sep 6 '10 10:42pm Re: Running in parallel on cluster Alex Granovsky (754)

Sat Sep 4 '10 5:00am UNABLE TO GENERATE PRINCIPAL AXES, Jonas Baltrusaitis (2168)

Mon Sep 6 '10 0:17am Re: UNABLE TO GENERATE PRINCIPAL AXES, Alex Granovsky (615)

Mon Sep 6 '10 5:05pm Re^2: UNABLE TO GENERATE PRINCIPAL AXES, Jonas Baltrusaitis (494)

Mon Sep 6 '10 10:28pm Re^3: UNABLE TO GENERATE PRINCIPAL AXES, Alex Granovsky (512)

Tue Sep 7 '10 3:13pm Re^4: UNABLE TO GENERATE PRINCIPAL AXES, Jonas Baltrusaitis (564)

Tue Sep 7 '10 7:26pm Re^5: UNABLE TO GENERATE PRINCIPAL AXES, Alex Granovsky (1583)

Fri Sep 3 '10 10:31pm Adsorption Pavel Butrimov (688)

Mon Sep 6 '10 10:46pm Re: Adsorption Alex Granovsky (626)

Thu Sep 2 '10 4:36pm -np 2; but only 1 CPU works Masoud Nahali (665)

Fri Sep 3 '10 12:26pm Re: -np 2; but only 1 CPU works Alex Granovsky (598)

Fri Sep 3 '10 3:15pm Re^2: -np 2; but only 1 CPU works Masoud Nahali (679)

Thu Sep 2 '10 1:28pm What types of simple internal coordinates may be indicated in IFZMAT array? Vitali (971)

Fri Sep 3 '10 12:22pm Re: What types of simple internal coordinates may be indicated in IFZMAT array? Alex Granovsky (636)

Fri Sep 3 '10 1:12pm Re^2: What types of simple internal coordinates may be indicated in IFZMAT array? Vitali (591)

Thu Sep 2 '10 6:11am symmetry MCSCF Jonas Baltrusaitis (628)

Fri Sep 3 '10 12:29pm Re: symmetry MCSCF Alex Granovsky (535)

Wed Sep 1 '10 10:16pm Problems with FF in Ubuntu 9.10 after a kernel update Reinaldo Pis Diez (929)

Wed Sep 1 '10 11:52pm Re: Problems with FF in Ubuntu 9.10 after a kernel update Jim Kress (898)

Thu Sep 2 '10 0:26am Re^2: Problems with FF in Ubuntu 9.10 after a kernel update Reinaldo Pis Diez (664)

Thu Sep 2 '10 3:11pm Re^3: Problems with FF in Ubuntu 9.10 after a kernel update Davide Vanossi (754)

Thu Sep 2 '10 3:41pm Re^4: Problems with FF in Ubuntu 9.10 after a kernel update Reinaldo Pis Diez (677)

Fri Sep 3 '10 12:49pm Re^5: Problems with FF in Ubuntu 9.10 after a kernel update Alex Granovsky (698)
Tue Sep 7 '10 2:41pm Re^5: Problems with FF in Ubuntu 9.10 after a kernel update Gordon (760)

Wed Aug 25 '10 6:52am Continuum Polarizable Conductor Model (CPCM) Calculations Mahesh Bhatt (1314)

Thu Aug 26 '10 11:09pm Re: Continuum Polarizable Conductor Model (CPCM) Calculations Alexey A. Popov (913)

Mon Aug 23 '10 4:45pm Firefly Output using Avogadro Ritesh (772)

Tue Aug 24 '10 5:50pm Re: Firefly Output using Avogadro Alex Granovsky (1025)

Sat Aug 21 '10 4:28pm simultaneous bond scan Jonas Baltrusaitis (598)

Mon Aug 23 '10 9:21pm Re: simultaneous bond scan Alex Granovsky (607)

Wed Aug 25 '10 6:00am Re^2: simultaneous bond scan Jonas Baltrusaitis (519)

Sat Aug 28 '10 12:35pm Re^3: simultaneous bond scan Alex Granovsky (564)

Sun Aug 29 '10 5:59am Re^4: simultaneous bond scan Jonas Baltrusaitis (539)

Wed Sep 1 '10 11:56pm Re^5: simultaneous bond scan Jim Kress (554)

Fri Aug 20 '10 10:10pm "ERROR: UNABLE TO PROJECT DLC!" in RSURFACE dihedral scan Michael D. Bartberger (720)

Sat Aug 21 '10 2:13pm Re: "ERROR: UNABLE TO PROJECT DLC!" in RSURFACE dihedral scan Richard (1536)

Fri Aug 20 '10 4:45am Memory usage during run Ritesh (735)

Mon Aug 23 '10 10:43pm Re: Memory usage during run Alex Granovsky (653)

Fri Oct 1 '10 10:55am Re^2: Memory usage during run Ritesh (521)

Wed Aug 18 '10 4:00pm Error of $Vec reading Vyacheslav (2099)

Mon Aug 23 '10 3:18am Re: Error of $Vec reading Alexey A. Popov (735)

Mon Aug 23 '10 5:07pm Re^2: Error of $Vec reading Vyacheslav (763)

Tue Aug 24 '10 6:12pm Re^3: Error of $Vec reading Vyacheslav (563)

Tue Aug 24 '10 11:22pm Re^4: Error of $Vec reading Alexey A. Popov (602)

Tue Aug 24 '10 11:29pm Re^3: Error of $Vec reading Alexey A. Popov (623)

Wed Aug 25 '10 12:50pm Re^4: Error of $Vec reading Vyacheslav (501)

Thu Aug 26 '10 11:18pm Re^5: Error of $Vec reading Alexey A. Popov (614)

Fri Sep 3 '10 3:53pm Re^6: Error of $Vec reading Vyacheslav (531)

Wed Aug 18 '10 3:42pm Asterisks instead of numbers in outs Vyacheslav (538)

Tue Aug 24 '10 6:00pm Re: Asterisks instead of numbers in outs Alex Granovsky (511)

Tue Aug 24 '10 6:46pm Re^2: Asterisks instead of numbers in outs Vyacheslav (588)

Wed Aug 25 '10 2:51pm Re^3: Asterisks instead of numbers in outs Vyacheslav (620)

Sat Aug 14 '10 11:21pm Freeze cartesian coordinates and optimise using DLC? Neil Berry (707)

Mon Aug 16 '10 2:28pm Re: Freeze cartesian coordinates and optimise using DLC? Alex Granovsky (1992)

Sat Aug 14 '10 8:13pm problem in running irc Gomathi (736)

Mon Aug 16 '10 3:27pm Re: problem in running irc Alex Granovsky (728)

Thu Aug 19 '10 8:25pm Re^2: problem in running irc Gomathi (1135)

Sat Aug 14 '10 6:49pm MPICH2 64-bit and 32-bit library Farid (803)

Mon Aug 16 '10 3:41pm Re: MPICH2 64-bit and 32-bit library Alex Granovsky (2487)

Fri Aug 6 '10 1:18am Multiple single point energy calculations in a single input file. Is it possible or even desirable? Christian jB (703)

Fri Aug 13 '10 10:39am Re: Multiple single point energy calculations in a single input file. Is it possible or even desirable? Alex Granovsky (662)

Tue Aug 3 '10 5:54am Frequency Calculations Ritesh (800)

Wed Aug 4 '10 6:00pm Re: Frequency Calculations Alex Granovsky (803)

Sun Aug 8 '10 7:09am Re^2: Frequency Calculations Ritesh (700)

Mon Aug 9 '10 8:43pm Re^3: Frequency Calculations Alexey A. Popov (651)
Tue Aug 10 '10 1:50pm Re^3: Frequency Calculations Alex Granovsky (612)

Fri Jul 30 '10 5:54pm problem in restart hessian. Gomathi (654)

Wed Aug 4 '10 6:02pm Re: problem in restart hessian. Alex Granovsky (659)

Tue Aug 10 '10 7:19pm Re^2: problem in restart hessian. Gomathi (602)

Fri Aug 13 '10 11:19am Re^3: problem in restart hessian. Alex Granovsky (730)

Sun Aug 15 '10 6:36am Re^4: problem in restart hessian. Gomathi (570)

Tue Jul 27 '10 6:05am CIS optimization state energy moves unreasonably Jonas Baltrusaitis (660)

Tue Jul 27 '10 2:04pm Re: CIS optimization state energy moves unreasonably sanya (585)

Tue Jul 27 '10 4:16pm Re^2: CIS optimization state energy moves unreasonably Jonas Baltrusaitis (525)

Wed Jul 28 '10 3:15am Re^3: CIS optimization state energy moves unreasonably sanya (516)

Wed Jul 28 '10 6:35pm Re^4: CIS optimization state energy moves unreasonably Jim Kress (571)

Thu Jul 29 '10 4:46am Re^5: CIS optimization state energy moves unreasonably Jonas Baltrusaitis (488)

Fri Jul 30 '10 2:57pm Re^6: CIS optimization state energy moves unreasonably sanya (520)
Sat Jul 31 '10 1:56am Re^6: CIS optimization state energy moves unreasonably Jim Kress (540)

Sun Aug 1 '10 5:18pm Re^7: CIS optimization state energy moves unreasonably Jonas Baltrusaitis (606)

Sun Aug 1 '10 9:10pm Re^8: CIS optimization state energy moves unreasonably Jonas Baltrusaitis (560)

Wed Aug 4 '10 6:12pm Re^9: CIS optimization state energy moves unreasonably Alex Granovsky (597)

Wed Aug 4 '10 6:08pm Re^8: CIS optimization state energy moves unreasonably Alex Granovsky (726)

Mon Jul 26 '10 7:22pm Running of Firefly using FICO Ritesh (1406)

Wed Jul 28 '10 7:32pm Re: Running of Firefly using FICO Alex Granovsky (1068)

Thu Jul 29 '10 10:47pm Re^2: Running of Firefly using FICO Pasquale Morvillo (667)

Sat Jul 31 '10 9:05pm Re^3: Running of Firefly using FICO Alex Granovsky (633)
Wed Mar 27 '13 1:33pm Re^3: Running of Firefly using FICO Alexey (312)

Wed Mar 27 '13 4:06pm Re^4: Running of Firefly using FICO Pasquale Morvillo (280)
Sat Mar 30 '13 10:44am Re^4: Running of Firefly using FICO Alexey (361)

Tue Apr 2 '13 4:27pm Re^5: Running of Firefly using FICO Pasquale Morvillo (314)

Tue Apr 2 '13 4:29pm Re^4: Running of Firefly using FICO Pasquale Morvillo (271)

Mon Jul 26 '10 0:24am ROUNDOFF ERROR IN BEND message when reading a Z matrix Reinaldo Pis Diez (674)

Wed Jul 28 '10 7:40pm Re: ROUNDOFF ERROR IN BEND message when reading a Z matrix Alex Granovsky (745)
Sat Jul 31 '10 2:02am Re: ROUNDOFF ERROR IN BEND message when reading a Z matrix Jim Kress (740)

Mon Aug 2 '10 0:38am Re^2: ROUNDOFF ERROR IN BEND message when reading a Z matrix Reinaldo Pis Diez (661)

Mon Aug 2 '10 9:04pm Re^3: ROUNDOFF ERROR IN BEND message when reading a Z matrix Jim Kress (679)

Tue Aug 3 '10 6:08pm Re^4: ROUNDOFF ERROR IN BEND message when reading a Z matrix Reinaldo Pis Diez (680)

Wed Aug 4 '10 6:24pm Re^5: ROUNDOFF ERROR IN BEND message when reading a Z matrix Alex Granovsky (571)

Wed Aug 4 '10 6:19pm Re^3: ROUNDOFF ERROR IN BEND message when reading a Z matrix Alex Granovsky (1088)

Mon Jul 19 '10 0:17am core parking "feature" and it's effect on Win 7 x64 6 core Xeon system Jim Kress (1243)
Sun Jul 18 '10 11:37pm CUDA and Parallel Operation Jim Kress (787)

Wed Jul 28 '10 7:57pm Re: CUDA and Parallel Operation Alex Granovsky (694)

Fri Jul 16 '10 6:27am Problem in ts search with freezing one constraint Gomathi (686)
Thu Jul 15 '10 1:13pm Restart of MCQDPT calculations sanya (701)

Fri Jul 16 '10 12:22pm Re: Restart of MCQDPT calculations Alex Granovsky (584)

Fri Jul 16 '10 7:53pm Re^2: Restart of MCQDPT calculations sanya (531)

Sun Jul 18 '10 10:31pm Re^3: Restart of MCQDPT calculations Alex Granovsky (584)

Mon Jul 19 '10 3:18am Re^4: Restart of MCQDPT calculations sanya (564)

Thu Jul 15 '10 12:23pm Problem with el. field calculation in $pcm group Siarhei (803)

Fri Jul 16 '10 12:18pm Re: Problem with el. field calculation in $pcm group Alex Granovsky (776)

Wed Jul 21 '10 4:49pm Re^2: Problem with el. field calculation in $pcm group Siarhei (440)

Wed Jul 28 '10 8:18pm Re^3: Problem with el. field calculation in $pcm group Alex Granovsky (472)

Wed Jul 14 '10 9:08pm define solvents in pcm model Ahmad Mashhadi (672)

Fri Jul 16 '10 12:21pm Re: define solvents in pcm model Alex Granovsky (1063)

Fri Jul 16 '10 7:57pm Re^2: define solvents in pcm model sanya (627)

Mon Jul 12 '10 10:29pm IRC difference between .irc and .out files Nick Greeves (620)

Wed Jul 14 '10 6:32pm Re: IRC difference between .irc and .out files Alex Granovsky (661)

Thu Jul 8 '10 7:58am How can I freez a bond length Vasily (728)

Sat Jul 10 '10 6:03pm Re: How can I freeze a bond length Alex Granovsky (1488)

Sun Jul 11 '10 0:38am Re^2: How can I freeze a bond length Vasily (768)

Wed Jul 7 '10 0:57am more convenient flip-spin initial guess Richard (680)

Fri Jul 16 '10 12:28pm Re: more convenient flip-spin initial guess Alex Granovsky (581)
Mon Aug 16 '10 3:44pm Re: more convenient flip-spin initial guess Alex Granovsky (497)

Sat Jul 3 '10 4:17am FF internode fails Jonas Baltrusaitis (774)

Sun Jul 4 '10 10:26pm Re: FF internode fails Alex Granovsky (1043)

Mon Jul 5 '10 2:46am Re^2: FF internode fails Jonas Baltrusaitis (543)

Mon Jul 5 '10 4:32pm Re^3: FF internode fails Alex Granovsky (551)

Tue Jul 13 '10 0:42am Re^4: FF internode fails Jonas Baltrusaitis (571)

Fri Jul 16 '10 2:27pm Re^5: FF internode fails Alexei Popov (586)

Tue Jun 29 '10 12:36pm A problem with TDDFT calculation for a molecule with D2-symmetry Andrii Kulinich (914)

Thu Jul 1 '10 7:07pm Re: A problem with TDDFT calculation for a molecule with D2-symmetry Alex Granovsky (1748)

Tue Jun 29 '10 4:55am 2+2 transition state search Jonas Baltrusaitis (652)

Tue Jun 29 '10 12:28pm Re: 2+2 transition state search Vladimir A. Mironov (585)

Mon Aug 16 '10 4:25am Re^2: 2+2 transition state search Jonas Baltrusaitis (500)

Tue Aug 24 '10 6:12pm Re^3: 2+2 transition state search Alexei Popov (575)
Sat Aug 28 '10 1:01pm Re^3: 2+2 transition state search Alex Granovsky (582)

Sun Aug 29 '10 7:33pm Re^4: 2+2 transition state search Jonas Baltrusaitis (469)

Thu Jul 1 '10 7:26pm Re: 2+2 transition state search Pedro Silva (603)

Sat Jul 3 '10 3:49pm Re^2: 2+2 transition state search Jonas Baltrusaitis (591)

Sun Jul 4 '10 10:21pm Re^3: 2+2 transition state search Alex Granovsky (574)

Sat Jun 26 '10 4:27pm How to calculate desolvation energy using PC GAMESS? Mahesh Bhatt (736)

Mon Jun 28 '10 3:37pm Re: How to calculate desolvation energy using PC GAMESS? Alex Granovsky (844)

Sat Jun 26 '10 10:34am Convergence problems: Almost converged but oscillating Miro Moman (663)

Sat Jun 26 '10 11:35am Re: Convergence problems: Almost converged but oscillating Miro Moman (630)

Sat Jun 26 '10 12:06pm Re^2: Convergence problems: Almost converged but oscillating Miro Moman (566)

Mon Jun 28 '10 2:05pm Re^3: Convergence problems: Almost converged but oscillating Alex Granovsky (773)

Thu Jun 24 '10 0:52am negative frequencies after CI opt and huge PUNCH file Jonas Baltrusaitis (716)

Thu Jun 24 '10 2:24am Re: negative frequencies after CI opt and huge PUNCH file sanya (760)
Mon Jun 28 '10 2:56pm Re: negative frequencies after CI opt and huge PUNCH file Alex Granovsky (723)

Tue Jun 29 '10 4:45am Re^2: negative frequencies after CI opt and huge PUNCH file Jonas Baltrusaitis (592)

Thu Jul 1 '10 6:53pm Re^3: negative frequencies after CI opt and huge PUNCH file - the END file utility Alex Granovsky (717)

Tue Jun 22 '10 8:26pm Atomic charges for relaxed density in TDDFT sanya (684)

Mon Jun 28 '10 2:01pm Re: Atomic charges for relaxed density in TDDFT Alex Granovsky (732)

Mon Jun 21 '10 7:08pm need for pcgamess input in solvent phase Gomathi (659)

Mon Jun 21 '10 7:41pm Re: need for pcgamess input in solvent phase Jim Kress (629)

Tue Jun 22 '10 5:55am Re^2: need for pcgamess input in solvent phase Gomathi (596)

Tue Jun 22 '10 8:38pm Re^3: need for pcgamess input in solvent phase Alex Granovsky (581)

Tue Jun 22 '10 8:52pm Re^4: need for pcgamess input in solvent phase Gomathi (576)

Mon Jun 21 '10 6:11pm Custom hybrid functional Miro Moman (563)

Mon Jun 21 '10 6:31pm Re: Custom hybrid functional Jim Kress (637)
Tue Jun 22 '10 8:46pm Re: Custom hybrid functional Alex Granovsky (626)

Wed Jun 23 '10 12:52pm Re^2: Custom hybrid functional Miro Moman (529)

Sun Jun 20 '10 9:29pm freezing bond length in IRC job Eldar Mamin (694)

Mon Jun 21 '10 4:15pm Re: freezing bond length in IRC job Alex Granovsky (645)
Mon Jun 21 '10 6:37pm Re: freezing bond length in IRC job Jim Kress (590)

Tue Jun 22 '10 8:51pm Re^2: freezing bond length in IRC job Alex Granovsky (683)

Wed Jul 14 '10 6:46pm Re^3: freezing bond length in IRC job Alex Granovsky (522)

Sun Jun 20 '10 8:04pm MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (863)

Sun Jun 20 '10 8:41pm Re: MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (687)

Sun Jun 20 '10 10:30pm Re^2: MPICH2 version always runs in a single processor (Linux 64-bit) Alex Granovsky (892)

Mon Jun 21 '10 1:53am Re^3: MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (765)

Mon Jun 21 '10 3:03pm Re^4: MPICH2 version always runs in a single processor (Linux 64-bit) Alex Granovsky (1147)

Mon Jun 21 '10 5:02pm Re^5: MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (608)

Mon Jun 21 '10 6:13pm Re^6: MPICH2 version always runs in a single processor (Linux 64-bit) Jim Kress (654)

Tue Jun 22 '10 11:09am Re^7: MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (596)

Tue Jun 22 '10 11:12am Re^8: MPICH2 version always runs in a single processor (Linux 64-bit) Miro Moman (545)

Sun Jun 20 '10 2:16pm Truhlar's Functionals M06 and M06-HF? Miro Moman (701)

Sun Jun 20 '10 10:40pm Re: Truhlar's Functionals M06 and M06-HF? Alex Granovsky (673)

Mon Jun 21 '10 6:15pm Re^2: Truhlar's Functionals M06 and M06-HF? Jim Kress (760)

Tue Jun 22 '10 8:53pm Re^3: Truhlar's Functionals M06 and M06-HF? Alex Granovsky (710)

Sat Jun 19 '10 11:47pm Circular dichroism with MRSCF Jonas Baltrusaitis (841)

Sun Jun 20 '10 10:43pm Re: Circular dichroism with MRSCF Alex Granovsky (792)

Sat Jun 25 '11 3:03pm Re^2: Circular dichroism with MRSCF Jonas Baltrusaitis (920)

Sat Jun 19 '10 4:00am Problem running FIREFLY on a 64-bit MPICH2 environment Reinaldo Pis Diez (1265)

Sat Jun 19 '10 5:41am Re: Problem running FIREFLY on a 64-bit MPICH2 environment Jim Kress (994)

Sun Jun 20 '10 8:10pm Re^2: Problem running FIREFLY on a 64-bit MPICH2 environment Miro Moman (632)

Sun Jun 20 '10 10:48pm Re^3: Problem running FIREFLY on a 64-bit MPICH2 environment Alex Granovsky (634)

Thu Jun 17 '10 10:34pm defines solvent Ahmad Mashhadi (698)

Sun Jun 20 '10 10:56pm Re: defines solvent Alex Granovsky (610)

Mon Jul 5 '10 10:14pm Re^2: defines solvent Ahmad Mashhadi (1673)

Sun May 30 '10 10:05pm excited state geometry opt and intersystem crossing Jonas Baltrusaitis (1066)

Mon May 31 '10 2:07am Re: excited state geometry opt and intersystem crossing sanya (876)

Mon May 31 '10 4:16pm Re^2: excited state geometry opt and intersystem crossing Jonas Baltrusaitis (657)

Tue Jun 1 '10 2:08am Re^3: excited state geometry opt and intersystem crossing sanya (782)

Thu Jun 10 '10 5:25pm Re^4: excited state geometry opt and intersystem crossing Jonas Baltrusaitis (595)

Thu Jun 10 '10 7:16pm Re^5: excited state geometry opt and intersystem crossing Vladimir A. Mironov (625)

Fri Jun 11 '10 2:41pm Re^6: excited state geometry opt and intersystem crossing sanya (609)

Fri Jun 11 '10 7:06pm Re^7: excited state geometry opt and intersystem crossing Jonas Baltrusaitis (542)

Sat Jun 12 '10 1:42am Re^8: excited state geometry opt and intersystem crossing sanya (625)

Sat Jun 12 '10 3:13am Re^9: excited state geometry opt and intersystem crossing Jonas Baltrusaitis (614)
Sat Jun 12 '10 6:09am Re^9: excited state geometry opt and intersystem crossing Jonas Baltrusaitis (728)

Fri May 28 '10 4:54pm XMCQDPT2 for ALDET state-averaged results Andrey (734)

Fri May 28 '10 8:48pm Re: XMCQDPT2 for ALDET state-averaged results Andrei V Scherbinin (621)

Sat May 29 '10 11:11am Re^2: XMCQDPT2 for ALDET state-averaged results Alex Granovsky (710)

Wed May 26 '10 2:48pm Gamess-US external basis set into FF format Gordon (1303)

Thu May 27 '10 2:58pm Re: Gamess-US external basis set into FF format Vyacheslav (773)

Fri May 28 '10 5:11pm Re^2: Gamess-US external basis set into FF format Gordon (777)

Mon May 24 '10 3:00pm Help to create procgrop file for parallel runs with FF on Ubuntu 10 Gordon (1230)

Tue May 25 '10 10:12am Re: Help to create procgrop file for parallel runs with FF on Ubuntu 10 Alex Granovsky (694)

Tue May 25 '10 11:13am Re^2: Help to create procgrop file for parallel runs with FF on Ubuntu 10 Gordon (659)

Tue Feb 8 '11 8:26pm Re: Help to create procgrop file for parallel runs with FF on Ubuntu 10 Pedro Silva (643)

Fri May 21 '10 1:55pm What FF knows about h-shell of AOs? Vyacheslav (737)

Fri May 21 '10 6:55pm Re: What FF knows about h-shell of AOs? Alex Granovsky (738)

Mon May 17 '10 8:10am MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Gordon (750)

Mon May 17 '10 2:15pm Re: MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Richard (565)

Tue May 18 '10 7:37pm Re^2: MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Gordon (646)

Mon May 17 '10 3:03pm Re: MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Vyacheslav (631)

Tue May 18 '10 7:41pm Re^2: MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Gordon (579)

Thu May 20 '10 5:37pm Re: MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Alex Granovsky (698)

Mon May 24 '10 2:18pm Re^2: MP2 geo opt convergence with imaginary frequency problem (using ICUT=25-30, ITOL=30, INTTYP=HONDO, NCONV=10) Gordon (551)

Sun May 16 '10 9:07am CIS(D) method in Firefly. Khimich (807)

Thu May 20 '10 6:13pm Re: CIS(D) method in Firefly. Alex Granovsky (803)

Thu Jun 3 '10 5:13pm Re^2: CIS(D) method in Firefly. Khimich (720)

Wed May 12 '10 11:00am Problem with wfn file for Aimall (Bayder analysis) Vyacheslav (1582)

Thu May 13 '10 10:39pm Re: Simple answer and new question Vyacheslav (630)

Thu May 20 '10 4:58pm Re^2: Simple answer and new question Alex Granovsky (683)

Fri May 21 '10 10:06am Re^3: Simple answer and new question Vyacheslav (648)

Mon May 10 '10 6:47pm How to use RUNTYP=TRUDGE for TDDFT excited state Geometry Optimization Veinardi Suendo (1155)

Sun May 16 '10 9:55am Re: How to use RUNTYP=TRUDGE for TDDFT excited state Geometry Optimization Khimich (648)
Thu May 20 '10 5:51pm Re: How to use RUNTYP=TRUDGE for TDDFT excited state Geometry Optimization Alex Granovsky (687)

Tue May 4 '10 8:11pm NOT ENOUGH MEMORY TO USE FASTINTS Reinaldo Pis Diez (779)

Mon May 10 '10 8:38pm Re: NOT ENOUGH MEMORY TO USE FASTINTS Veinardi Suendo (690)

Thu May 20 '10 6:20pm Re^2: NOT ENOUGH MEMORY TO USE FASTINTS Alex Granovsky (714)

Thu May 20 '10 5:56pm Re: NOT ENOUGH MEMORY TO USE FASTINTS Alex Granovsky (649)

Tue Apr 27 '10 1:46am WTBS + 6-311G mixed basis set Anton Cherkasov (1427)

Fri Apr 30 '10 6:33pm Re: WTBS + 6-311G mixed basis set Alex Granovsky (1030)

Wed May 5 '10 10:50pm Re^2: WTBS + 6-311G mixed basis set Anton Cherkasov (634)

Thu May 20 '10 6:23pm Re^3: WTBS + 6-311G mixed basis set Alex Granovsky (602)

Fri May 21 '10 6:25pm Re^4: WTBS + 6-311G mixed basis set Vyacheslav (709)

Sat May 22 '10 1:58pm Re^5: WTBS + 6-311G mixed basis set Alex Granovsky (623)

Mon May 24 '10 9:27am Re^6: WTBS + 6-311G mixed basis set Vyacheslav (724)

Tue Aug 24 '10 6:33pm Re^7: WTBS + 6-311G mixed basis set Alex Granovsky (658)

Wed Apr 21 '10 10:27am firefly on multicore machines Stefan Boresch (1197)

Sat Apr 24 '10 4:43pm Re: firefly on multicore machines Pasquale Morvillo (752)

Thu Apr 29 '10 5:56pm Re^2: firefly on multicore machines Stefan Boresch (621)

Fri Apr 30 '10 8:04pm Re^3: firefly on multicore machines Alex Granovsky (821)

Mon Apr 26 '10 5:47pm Re: firefly on multicore machines Davide Vanossi (794)

Thu Apr 29 '10 5:47pm Re^2: firefly on multicore machines Stefan Boresch (768)

Fri Apr 30 '10 7:50pm Re: firefly on multicore machines Alex Granovsky (767)

Wed Apr 21 '10 10:03am Mixing basis sets Stefan Boresch (661)

Wed Apr 21 '10 3:41pm Re: Mixing basis sets Evgeniy (638)

Thu Apr 22 '10 3:48pm Re^2: Mixing basis sets Stefan Boresch (587)

Fri Apr 30 '10 8:18pm Re: Mixing basis sets Alex Granovsky (627)

Tue Apr 20 '10 4:56am Some hardware limitations in firefly CUDA implementation Evgeniy (1094)
Mon Apr 19 '10 4:33pm Particle energy is less than sum of components energies Vyacheslav (686)

Wed Apr 21 '10 10:18pm Re: Particle energy is less than sum of components energies Andrei V Scherbinin (666)

Thu Apr 22 '10 4:27pm Re^2: Particle energy is less than sum of components energies Vyacheslav (639)

Fri Apr 23 '10 0:09am Re^3: Particle energy is less than sum of components energies Andrei V Scherbinin (614)

Fri Apr 23 '10 4:09pm Re^4: Particle energy is less than sum of components energies Vyacheslav (583)

Mon Apr 19 '10 1:20pm New version of the Firefly Commander - FiCo (version 1.1) Pasquale Morvillo (1897)
Sat Apr 17 '10 9:43pm ** this message has been deleted ** Alexandr (8)

Sat Apr 17 '10 10:02pm Re: How to predict electronic spectra?, Alexandr (627)

Sat May 1 '10 11:55am Re^2: How to predict electronic spectra?, Alex Granovsky (687)

Wed May 5 '10 11:51pm Re^3: How to predict electronic spectra?, Alexandr (546)

Thu May 20 '10 6:25pm Re^4: How to predict electronic spectra?, Alex Granovsky (623)

Sat Apr 17 '10 5:28pm Problem of freezing a few torsion angles. Khimich (713)

Sat Apr 17 '10 7:34pm Re: Problem of freezing a few torsion angles. Alex Granovsky (645)

Tue Apr 20 '10 5:18pm Re^2: Problem of freezing a few torsion angles. Khimich (643)

Fri Apr 30 '10 8:46pm Re^3: Problem of freezing a few torsion angles. Alex Granovsky (762)

Sun May 2 '10 8:19am Re^4: Problem of freezing a few torsion angles. Khimich (749)

Fri Apr 16 '15 8:46pm Geometry opt. convergence problems with anion Gregor Kladnik (676)

Sat May 1 '10 11:39am Re: Geometry opt. convergence problems with anion Alex Granovsky (656)

Thu Apr 15 '10 4:46pm Firefly and CUDA John McKelvey (835)

Sat Apr 17 '10 12:45pm Re: Firefly and CUDA Alex Granovsky (790)

Mon Apr 12 '10 12:56pm SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Pasquale Morvillo (708)

Sat Apr 17 '10 4:14pm Re: SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Alex Granovsky (590)

Sat Apr 17 '10 10:40pm Re^2: SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Pasquale Morvillo (654)

Fri Apr 30 '10 6:42pm Re^3: SA-CASSCF: different behavior between Firefly 7.1.C and 7.1.G Alex Granovsky (677)

Sun Apr 11 '10 9:53am CASPT2 Calculation Suranjan Shil (669)

Sat Apr 17 '10 4:24pm Re: Calculation of occupancy of molecular orbitals for charge transfer complex Alexei Popov (854)

Thu Apr 8 '10 6:47pm automatically shut down when running with quadcore Patrick SK Pang (644)

Thu Apr 8 '10 7:20pm Re: automatically shut down when running with quadcore + attached output file Patrick SK Pang (542)

Thu Apr 8 '10 11:07pm Re^2: automatically shut down when running with quadcore + attached output file Alex Granovsky (560)

Wed Apr 7 '10 3:02pm FSF: fatal error no. 0xFFFFFFFB in sub WRITERECEX on unit 30 Andrey (632)

Thu Apr 8 '10 2:49pm Re: FSF: fatal error no. 0xFFFFFFFB in sub WRITERECEX on unit 30 Alex Granovsky (814)

Wed Apr 7 '10 10:03am Why FF with dlc option demands so much of RAM? Vyacheslav (566)

Thu Apr 8 '10 3:10pm Re: Why FF with dlc option demands so much of RAM? Alex Granovsky (591)

Thu Apr 8 '10 10:01pm Re^2: Why FF with dlc option demands so much of RAM? Vyacheslav (477)

Tue Apr 6 '10 7:29pm FATAL: INTEGER OVERFLOW IN -PALDUS- Solntsev Pasha (566)

Thu Apr 8 '10 3:14pm Re: FATAL: INTEGER OVERFLOW IN -PALDUS- Alex Granovsky (626)

Tue Apr 6 '10 11:10am Freezing all torsion angles Khimich (736)

Wed Apr 7 '10 7:17pm Re: Freezing all torsion angles Denis Zavelev (619)

Thu Apr 8 '10 8:22am Re^2: Freezing all torsion angles Khimich (654)

Thu Apr 8 '10 2:22pm Re^3: Freezing all torsion angles Denis Zavelev (639)
Thu Apr 8 '10 3:17pm Re^3: Freezing all torsion angles Alex Granovsky (568)

Thu Apr 8 '10 6:06pm Re^4: Freezing all torsion angles Khimich (622)
Fri Apr 9 '10 8:56am Re^4: Freezing all torsion angles Khimich (532)

Fri Apr 2 '10 10:15pm Itanium compatible? Jim Ritchie (608)

Fri Apr 2 '10 11:07pm Re: Itanium compatible? Alex Granovsky (659)

Wed Mar 31 '10 6:19am memory-CPU maximized communication. Dominic P. Guaña (631)

Thu Apr 1 '10 7:56pm Re: memory-CPU maximized communication. Alex Granovsky (609)

Tue Mar 30 '10 11:59pm Did it run in parallel? Jim Ritchie (684)

Wed Mar 31 '10 9:41am Re: Did it run in parallel? Pasquale Morvillo (655)

Wed Mar 31 '10 4:24pm Re^2: Did it run in parallel? Jim Ritchie (719)

Mon Mar 29 '10 8:49pm Workarounds for TextWrangler Memory Issues useful for Firefly for Mac Users Thomas Patko (5024)
Sun Mar 28 '10 11:52am Important: Another Windows 7 problem and workaround Alex Granovsky (2432)
Thu Mar 25 '10 0:47am Whether the line $solvnt...$end works under control of FireFly? Alexandr (835)

Sat Mar 27 '10 10:14pm Re: Whether the line $solvnt...$end works under control of FireFly? Alex Granovsky (701)

Fri Mar 19 '10 9:23am FF running on cluster with HPC Server 2008 Vyacheslav (702)

Fri Mar 19 '10 3:16pm Re: FF running on cluster with HPC Server 2008 Alex Granovsky (521)

Fri Mar 19 '10 5:17pm Re^2: FF running on cluster with HPC Server 2008 Vyacheslav (569)

Mon Mar 22 '10 5:23pm Re^3: FF running on cluster with HPC Server 2008 Vyacheslav (548)

Mon Mar 22 '10 9:03pm Re^4: FF running on cluster with HPC Server 2008 Alex Granovsky (498)

Tue Mar 23 '10 3:04pm Re^5: FF running on cluster with HPC Server 2008 Vyacheslav (581)

Tue Mar 23 '10 5:02pm More advanced problem - p2p fails Vyacheslav (691)

Tue Mar 23 '10 9:54pm Re: More advanced problem - p2p fails Alex Granovsky (581)

Wed Mar 24 '10 3:09pm Re^2: More advanced problem - p2p fails Vyacheslav (542)

Sat Mar 27 '10 10:08pm Re^3: More advanced problem - p2p fails Alex Granovsky (501)
Tue Mar 30 '10 1:45pm Re^4: More advanced problem - p2p fails Vyacheslav (568)
Wed Mar 31 '10 10:54pm Re^5: More advanced problem - p2p fails Alexei Popov (489)
Thu Apr 1 '10 2:39pm Re^6: More advanced problem - p2p fails Vyacheslav (490)
Thu Apr 1 '10 7:25pm Re^7: More advanced problem - p2p fails Alex Granovsky (544)
Fri Apr 2 '10 10:21am Re^8: More advanced problem - p2p fails Vyacheslav (440)
Fri Apr 2 '10 11:00am Re^9: More advanced problem - p2p fails Alex Granovsky (471)
Fri Apr 2 '10 12:00pm Re^9: More advanced problem - p2p fails Vyacheslav (519)
Fri Apr 2 '10 12:16pm Re^9: More advanced problem - p2p fails Alex Granovsky (528)
Fri Apr 2 '10 12:42pm Re^9: Performance goes upwards! Vyacheslav (496)
Fri Apr 2 '10 1:24pm Re^9: Performance goes upwards! Alex Granovsky (475)
Fri Apr 2 '10 1:58pm Performance goes upwards! Vyacheslav (464)
Fri Apr 2 '10 4:18pm Re: Performance goes upwards! Alex Granovsky (523)
Fri Apr 2 '10 5:10pm Re^2: Performance goes upwards! Vyacheslav (629)
Fri Apr 2 '10 7:44pm Re^3: Performance goes upwards! Alex Granovsky (594)
Sat Apr 3 '10 8:02pm Thanks for help! Vyacheslav (549)

Wed Mar 24 '10 1:29am Re: FF running on cluster with HPC Server 2008 Thomas (579)

Sun Apr 4 '10 11:55am Re^2: FF running on cluster with HPC Server 2008 Alex Granovsky (560)

Sun Mar 14 '10 4:47pm Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D) Jiri Wiesner (673)

Sun Mar 14 '10 4:50pm Re: Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D) Jiri Wiesner (1154)

Sun Mar 14 '10 5:14pm Re^2: Linear dependence in the basis set, spherical basis sets, numerical instability of RHF and MP4(D) Jiri Wiesner (635)

Thu Mar 11 '10 10:51am Can I run cc-pVTZ using Firefly v7.1? Gordon (864)

Fri Mar 12 '10 7:55am Re: Can I run cc-pVTZ using Firefly v7.1? Solntsev Pasha (732)

Fri Mar 12 '10 12:05pm Re^2: Can I run cc-pVTZ using Firefly v7.1? Gordon (656)

Fri Mar 12 '10 11:51pm Re^3: Can I run cc-pVTZ using Firefly v7.1? Pasquale Morvillo (663)

Sat Mar 13 '10 5:58am Re^4: Can I run cc-pVTZ using Firefly v7.1? Thomas Patko (634)

Fri Mar 12 '10 8:52am Re: Can I run cc-pVTZ using Firefly v7.1? Thomas Patko (711)

Fri Mar 12 '10 12:02pm Re^2: Can I run cc-pVTZ using Firefly v7.1? Gordon (1368)

Sat Mar 13 '10 8:04pm Re^3: Can I run cc-pVTZ using Firefly v7.1? Pasquale Morvillo (640)

Sun Mar 14 '10 10:47am Re^4: Can I run cc-pVTZ using Firefly v7.1? Gordon (493)

Sun Mar 14 '10 11:34am Re^5: Can I run cc-pVTZ using Firefly v7.1? Pasquale Morvillo (500)
Sun Mar 14 '10 11:35am Re^5: Can I run cc-pVTZ using Firefly v7.1? Alex Granovsky (574)

Sun Mar 14 '10 3:04pm Re^6: Can I run cc-pVTZ using Firefly v7.1? Gordon (590)

Sun Mar 14 '10 3:51pm Re^7: Can I run cc-pVTZ using Firefly v7.1? Alex Granovsky (718)

Sun Mar 14 '10 4:14pm Re^8: Can I run cc-pVTZ using Firefly v7.1? Gordon (524)

Sun Mar 14 '10 0:03am Re^3: Can I run cc-pVTZ using Firefly v7.1? Alex Granovsky (617)

Thu Mar 11 '10 0:24am How to localize Orbital Neeraj Kumar (751)

Thu Mar 11 '10 6:46pm Re: How to localize Orbital Neeraj Kumar (608)

Sat Mar 13 '10 11:49pm Re^2: How to localize Orbital Alex Granovsky (551)

Tue Mar 16 '10 8:10am Re^3: How to localize Orbital Neeraj Kumar (523)

Thu Mar 18 '10 0:58am Re^4: How to localize Orbital Alex Granovsky (568)

Sat Mar 20 '10 0:41am Re^5: How to localize Orbital Neeraj Kumar (545)

Sun Mar 21 '10 5:40pm Re^6: How to localize Orbital Alex Granovsky (612)

Fri Mar 5 '10 12:43pm How to start running Firefly on computer cluster? Olga (593)

Sun Mar 7 '10 1:26am Re: How to start running Firefly on computer cluster? Solntsev Pasha (544)
Mon Mar 8 '10 2:12am Re: How to start running Firefly on computer cluster? sanya (668)
Tue Mar 9 '10 6:05pm Re: How to start running Firefly on computer cluster? Alex Granovsky (750)

Thu Mar 4 '10 10:51am Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Edward Castillo (613)

Thu Mar 4 '10 7:37pm Re: Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Alex Granovsky (587)

Sat Mar 6 '10 5:37am Re^2: Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Edward Castillo (560)

Mon Mar 8 '10 0:07am Re^3: Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Alex Granovsky (593)

Sat Mar 13 '10 12:08pm Re^4: Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Edward Castillo (486)

Sun Mar 14 '10 0:06am Re^5: Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Alex Granovsky (523)

Mon Mar 29 '10 5:51am Re^6: Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Edward Castillo (492)

Thu Apr 1 '10 12:51pm Re^7: Running Firefly in Intel Core 2 Duo Scientific Linux -- Error TID 1037 caught signal 11, exiting. Dump of registers follows.. Alexei Popov (667)

Wed Mar 3 '10 5:39pm Problem with amount of memory (linux system) Plato (707)

Wed Mar 3 '10 5:51pm Re: Problem with amount of memory (linux system) Jiri Wiesner (543)

Wed Mar 3 '10 6:10pm Re^2: Problem with amount of memory (linux system) Plato (566)

Fri Mar 5 '10 6:01pm Re^3: Problem with amount of memory (linux system) Alex Granovsky (555)

Thu Apr 15 '10 1:30pm Re^4: Problem with amount of memory (linux system) Plato (560)

Thu May 20 '10 6:30pm Re^5: Problem with amount of memory (linux system) Alex Granovsky (542)

Wed Mar 3 '10 4:35pm "PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS", Why does not "in parallel"? Alex Maiorov (666)

Thu Mar 4 '10 10:26am I cant run on two processors MCSCF GRADIENT, and MP2 MCSCF ENERGY, is it normal? Alex Maiorov (888)

Fri Mar 5 '10 5:54pm Re: I cant run on two processors MCSCF GRADIENT, and MP2 MCSCF ENERGY, is it normal? Alex Granovsky (655)

Sat Mar 6 '10 0:19am Re^2: I cant run on two processors MCSCF GRADIENT, and MP2 MCSCF ENERGY, is it normal? Alex Maiorov (563)

Mon Mar 8 '10 12:20pm Re^3: I cant run on two processors MCSCF GRADIENT, and MP2 MCSCF ENERGY, is it normal? Alex Granovsky (756)

Tue Mar 9 '10 1:11pm Old FULLNR vs New FOCAS and SOSCF Alex Maiorov (736)

Sun Mar 14 '10 0:20am Re: Old FULLNR vs New FOCAS and SOSCF Alex Granovsky (777)

Fri Mar 5 '10 5:23pm Re: "PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS", Why does not "in parallel"? Alex Granovsky (955)

Wed Mar 3 '10 0:59am MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Jiri Wiesner (604)

Thu Mar 4 '10 10:30am Re: MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Alex Maiorov (613)

Fri Mar 5 '10 6:44pm Re^2: MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Alex Granovsky (644)

Fri Mar 5 '10 7:16pm Re: MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Alex Granovsky (605)

Fri Mar 5 '10 11:59pm Re^2: MP4 computation in SMP (multicore) and parallel mode on a large SMP/multicore node Jiri Wiesner (637)

Mon Mar 1 '10 12:11pm WRONG NUMBER OF TR MODES Denis_Nikylov (747)

Fri Mar 5 '10 6:17pm Re: WRONG NUMBER OF TR MODES Alex Granovsky (1115)

Thu Feb 25 '10 9:09pm Important information for Windows 7 users Alex Granovsky (4473)
Thu Feb 25 '10 7:45pm How to make restart at calculations TDDFT? Alexandr (1034)

Fri Mar 5 '10 6:25pm Re: How to make restart at calculations TDDFT? Alex Granovsky (786)

Tue Feb 23 '10 9:43pm Small cluster for Firefly Veinardi Suendo (652)

Fri Mar 5 '10 6:35pm Re: Small cluster for Firefly Alex Granovsky (531)

Sat Mar 6 '10 8:18am Re^2: Small cluster for Firefly Veinardi Suendo (576)

Mon Feb 22 '10 2:44pm catalysis, negative energy activation in MP2 calculation Ronald Conol (739)

Mon Feb 22 '10 7:19pm Re: catalysis, negative energy activation in MP2 calculation sanya (720)
Tue Feb 23 '10 4:33pm Re: catalysis, negative energy activation in MP2 calculation Ronald Conol (613)

Wed Feb 24 '10 3:34am Re^2: catalysis, negative energy activation in MP2 calculation sanya (484)

Wed Feb 24 '10 5:57pm Re^3: catalysis, negative energy activation in MP2 calculation Ronald Conol (1)
Wed Feb 24 '10 6:04pm Re^3: catalysis, negative energy activation in MP2 calculation Ronald Conol (462)

Wed Feb 24 '10 6:08pm Re^4: catalysis, negative energy activation in MP2 calculation Ronald Conol (602)

Wed Feb 24 '10 6:11pm Re^5: catalysis, negative energy activation in MP2 calculation Ronald Conol (553)

Thu Feb 25 '10 2:34am Re^6: catalysis, negative energy activation in MP2 calculation sanya (570)

Thu Feb 25 '10 6:01pm Re^7: catalysis, negative energy activation in MP2 calculation Ronald Conol (599)

Thu Mar 4 '10 1:44am Re^8: catalysis, negative energy activation in MP2 calculation sanya (573)

Thu Mar 4 '10 2:18pm Re^9: catalysis, negative energy activation in MP2 calculation Ronald Conol (565)

Tue Feb 16 '10 10:34pm Where to take MOLPLT? Alexandr (988)

Wed Feb 17 '10 10:26pm Re: Where to take MOLPLT? Pedro Silva (675)

Thu Feb 18 '10 6:03pm Re^2: Where to take MOLPLT? Dmitry Ryndyk (693)
Fri Feb 19 '10 1:11am Re^2: Where to take MOLPLT? Alexandr (587)

Fri Feb 19 '10 2:40pm Re^3: Where to take MOLPLT? Pedro Silva (588)

Mon Feb 15 '10 6:05pm Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Denis Zavelev (617)

Mon Feb 15 '10 8:00pm Re: Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Alex Granovsky (684)

Wed Feb 24 '10 2:56pm Re^2: Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Denis Zavelev (654)
Wed Apr 7 '10 7:26pm Re^2: Using Phenom II X4 with only 2SSDs: how to increase the performance of disk subsystem? Denis Zavelev (680)

Mon Feb 15 '10 7:16am Firefly 7.1G with CUDA 2.3 Veinardi Suendo (934)

Mon Feb 15 '10 2:58pm Re: Firefly 7.1G with CUDA 2.3 Alex Granovsky (762)

Tue Feb 16 '10 4:31am Re^2: Firefly 7.1G with CUDA 2.3 Veinardi Suendo (740)

Tue Feb 16 '10 5:48pm Re^3: Firefly 7.1G with CUDA 2.3 Alex Granovsky (1203)

Thu Feb 18 '10 1:08pm Re^4: Firefly 7.1G with CUDA 2.3 Alex Granovsky (874)

Sat Feb 20 '10 7:37pm Re^5: Firefly 7.1G with CUDA 2.3 Veinardi Suendo (1230)

Tue Aug 10 '10 1:01pm Re^4: Firefly 7.1G with CUDA 2.3 Ruslan (684)

Fri Aug 13 '10 10:59am Re^5: Firefly 7.1G with CUDA 2.3 Alex Granovsky (983)

Sat Feb 6 '10 2:36pm How to calculate T1-S0 energy for phosphorescence emission Fumihito Mohri (1053)

Sun Feb 7 '10 2:49pm Re: How to calculate T1-S0 energy for phosphorescence emission sanya (1314)

Tue Feb 9 '10 4:52pm Re^2: How to calculate T1-S0 energy for phosphorescence emission Fumihito Mohri (718)

Thu Feb 4 '10 4:27pm this is correct for Raman calculations? pixel (709)

Thu Feb 11 '10 11:52am Re: this is correct for Raman calculations? Alex Granovsky (1537)

Wed Feb 3 '10 7:09pm How to restart the SCF calculation? Input file example and command line example Patrick SK Pang (704)

Thu Feb 4 '10 1:45am Re: How to restart the SCF calculation? Input file example and command line example sanya (572)

Fri Feb 12 '10 8:14am Re^2: How to restart the SCF calculation? Input file example and command line example Solntsev Pasha (628)

Tue Feb 16 '10 7:31am Re: How to restart the SCF calculation? Input file example and command line example Veinardi Suendo (650)

Tue Feb 16 '10 8:10am Re^2: How to restart the SCF calculation? Input file example and command line example Solntsev Pasha (769)

Tue Feb 16 '10 8:23am Re^3: How to restart the SCF calculation? Input file example and command line example Veinardi Suendo (551)

Mon Feb 1 '10 12:34pm Incompatibility of Firefly 7.1.G with MacMolPlt Dmitry Ryndyk (742)

Tue Feb 2 '10 6:54am Solution found Dmitry Ryndyk (601)
Tue Feb 2 '10 2:53pm Re: Incompatibility of Firefly 7.1.G with MacMolPlt Daniil Bratashov (684)
Sat Feb 6 '10 1:20pm MacMolPlt team comments Dmitry Ryndyk (601)

Mon Feb 8 '10 2:26pm Re: MacMolPlt team comments Alex Granovsky (742)

Thu Feb 18 '10 6:12pm Re^2: MacMolPlt team comments Dmitry Ryndyk (594)

Sat Feb 20 '10 8:40pm Re^3: MacMolPlt team comments James A Hoobler (531)

Sat Feb 20 '10 10:11pm Re^4: MacMolPlt team comments Dmitry Ryndyk (531)

Mon Feb 22 '10 3:14am Re^5: MacMolPlt team comments Solntsev Pasha (562)

Mon Feb 22 '10 2:02pm Re^6: MacMolPlt team comments Dmitry Ryndyk (750)

Mon Feb 22 '10 6:36pm Re^7: MacMolPlt team comments Alex Granovsky (1341)

Mon Mar 8 '10 10:26am Re^8: MacMolPlt team comments Dmitry Ryndyk (716)
Mon Mar 8 '10 12:04pm Re^9: MacMolPlt team comments Alex Granovsky (1412)
Wed Nov 23 '11 6:34pm Re^8: MacMolPlt team comments Andriy Yatsymyrskiy (1329)
Sun Nov 27 '11 6:29pm Re^9: MacMolPlt team comments Alex Granovsky (1268)

Mon Feb 22 '10 8:31pm Using Gabedit to plot NBO via the NBO2Molden interface Wenli Zou (3884)

Sat Jan 30 '10 0:59am Firefly Bug alex (890)

Sat Jan 30 '10 2:56pm Re: Firefly Bug Valentin Monev (714)

Sat Jan 30 '10 10:02pm Re^2: Firefly Bug alex (601)

Sat Jan 30 '10 10:31pm Re^3: Firefly Bug alex (556)

Sun Jan 31 '10 1:02am Re^4: Firefly Bug Alex Granovsky (496)

Mon Feb 1 '10 4:15am Re^5: Firefly Bug alex (505)

Mon Feb 1 '10 8:55pm Re^6: Firefly Bug Alex Granovsky (536)

Thu Feb 4 '10 8:00pm Re^7: Firefly Bug alex (528)

Fri Mar 5 '10 6:38pm Re^8: Firefly Bug Alex Granovsky (517)

Fri Jan 29 '10 1:58am PCM on excited states CIS Pedro Silva (616)

Sat Jan 30 '10 8:33pm Re: PCM on excited states CIS Alex Granovsky (671)

Thu Jan 28 '10 4:21pm Punching MCHF Optimized Orbitals Davide Vanossi (606)

Thu Jan 28 '10 4:36pm Re: Punching MCHF Optimized Orbitals Davide Vanossi (614)

Wed Jan 27 '10 11:12pm Restart Iterative Polarizability Calculations Revisited Dani (527)

Sat Jan 30 '10 8:43pm Re: Restart Iterative Polarizability Calculations Revisited Alex Granovsky (599)

Fri Jan 22 '10 6:33pm The same input file produces different single point results on different computers Dmitriy (619)

Fri Jan 22 '10 8:01pm Re: The same input file produces different single point results on different computers Roman Zubatyuk (548)

Fri Jan 22 '10 8:17pm THE PROBLEM IS NOT YET SOLVED: Re^2: The same input file produces different single point results on different computers Dmitriy (646)

Fri Jan 22 '10 10:37pm Re: THE PROBLEM IS NOT YET SOLVED: Re^2: The same input file produces different single point results on different computers Alex Granovsky (538)

Sat Jan 23 '10 1:34am Re^2: The same input file produces different single point results on different computers Dmitriy (655)

Sat Jan 23 '10 10:33pm Re^3:The same input file produces different single point results on different computers Andrei V Scherbinin (576)

Thu Jan 21 '10 6:09pm Memory-related question Davide Vanossi (680)

Thu Jan 21 '10 6:57pm Re: Memory-related question Pasquale Morvillo (632)

Thu Jan 21 '10 7:20pm Re^2: Memory-related question Davide Vanossi (538)

Tue Jan 19 '10 10:57pm generating inputs from a large number of geometries P.J.C. Hausoul (589)

Tue Jan 19 '10 11:56pm Re: generating inputs from a large number of geometries Roman Zubatyuk (531)

Thu Jan 21 '10 10:38pm Re^2: generating inputs from a large number of geometries P.J.C. Hausoul (455)

Fri Jan 22 '10 7:03pm Re^3: generating inputs from a large number of geometries Roman Zubatyuk (501)

Fri Jan 22 '10 11:04pm Re^4: generating inputs from a large number of geometries P.J.C. Hausoul (522)

Sat Jan 23 '10 4:30am Re^5: generating inputs from a large number of geometries Roman Zubatyuk (562)

Sat Jan 23 '10 1:47pm Re^6: generating inputs from a large number of geometries P.J.C. Hausoul (549)

Sat Jan 23 '10 5:08pm Re^7: generating inputs from a large number of geometries Roman Zubatyuk (506)

Sat Jan 23 '10 7:51pm Re^8: generating inputs from a large number of geometries P.J.C. Hausoul (559)

Sat Jan 23 '10 10:35pm Re^9: generating inputs from a large number of geometries Roman Zubatyuk (634)

Tue Jan 19 '10 5:32pm About fastdiag Alexis Otero (579)

Wed Jan 20 '10 0:01am Re: About fastdiag Roman Zubatyuk (1021)

Tue Jan 19 '10 8:58am Questions: excitation & emission... Solntsev Pasha (654)

Wed Jan 20 '10 3:22am Re: Questions: excitation & emission... sanya (828)

Fri Jan 22 '10 9:29am Re^2: Questions: excitation & emission... Solntsev Pasha (1625)

Fri Jan 22 '10 2:22pm Re^3: Questions: excitation & emission... sanya (634)

Sat Jan 23 '10 9:48pm Re: Questions: excitation & emission... Alex Granovsky (605)

Mon Jan 18 '10 7:46pm Once again about disk subsystem: SSD vs SAS? Denis Zavelev (551)

Mon Feb 1 '10 9:25pm Re: Once again about disk subsystem: SSD vs SAS? Alex Granovsky (485)

Thu Feb 25 '10 3:55pm Re^2: Once again about disk subsystem: SSD vs SAS? Denis Zavelev (458)

Fri Feb 26 '10 10:53pm Re^3: Once again about disk subsystem: SSD vs SAS? Alex Granovsky (545)

Wed Apr 7 '10 7:31pm Re^4: Once again about disk subsystem: SSD vs SAS? Denis Zavelev (522)

Mon Jan 18 '10 2:42pm temperature keyword Siavash Riahi (658)

Mon Jan 18 '10 6:40pm Re: temperature keyword sanya (592)

Wed Jan 20 '10 1:50pm Re^2: temperature keyword Pedro Silva (554)

Wed Jan 20 '10 11:06pm Re^3: temperature keyword sanya (536)

Mon Jan 18 '10 10:39am How to find out, some basis is spherical or cartesian? Vyacheslav (617)

Mon Jan 18 '10 6:43pm Re: How to find out, some basis is spherical or cartesian? sanya (574)

Tue Jan 19 '10 7:07pm Re^2: How to find out, some basis is spherical or cartesian? Vyacheslav (602)

Wed Jan 20 '10 0:23am Re^3: How to find out, some basis is spherical or cartesian? Roman Zubatyuk (556)

Wed Jan 20 '10 11:39am Re^4: How to find out, some basis is spherical or cartesian? Vyacheslav (589)

Wed Jan 20 '10 1:00pm Re^5: How to find out, some basis is spherical or cartesian? Roman Zubatyuk (537)

Wed Jan 20 '10 11:00pm Re^6: How to find out, some basis is spherical or cartesian? sanya (811)

Thu Jan 21 '10 7:52pm Re^7: How to find out, some basis is spherical or cartesian? Vyacheslav (701)

Fri Jan 15 '10 6:23pm Support MS-MPI for HPC Server 2008 Vyacheslav (696)

Sun Jan 17 '10 9:11am Re: Support MS-MPI for HPC Server 2008 Alex Granovsky (605)

Mon Jan 18 '10 10:19am Re^2: Support MS-MPI for HPC Server 2008 Vyacheslav (534)

Wed Jan 13 '10 3:17pm HESSIAN NaN, luxiaohua (649)

Wed Jan 13 '10 4:22pm Re: HESSIAN NaN, sanya (667)

Wed Jan 13 '10 6:23am hessian calculate luxiaohua (619)
Wed Jan 13 '10 6:23am hessian calculate luxiaohua (690)
Tue Jan 12 '10 10:33pm Book needed on GUGA zulu (629)

Thu Jan 14 '10 5:30pm Re: Book needed on GUGA Alex Granovsky (664)

Tue Jan 12 '10 2:19pm homo @ lumo Siavash Riahi (1103)

Tue Jan 12 '10 3:33pm Re: homo @ lumo Roman Zubatyuk (866)

Sun Jan 10 '10 11:22am ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED luxiaohua (2600)

Sun Jan 10 '10 6:23pm Re: ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED sanya (828)

Mon Jan 11 '10 7:13am Re^2: ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED luxiaohua (844)

Tue Jan 12 '10 11:22am Re^3: ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED Alex Granovsky (2187)

Fri Jan 8 '10 5:12pm Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Davide Vanossi (819)

Mon Jan 11 '10 2:21pm Re: Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Pedro Silva (977)

Mon Jan 11 '10 3:51pm Re^2: Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Davide Vanossi (975)

Tue Jan 12 '10 11:50am Re^3: Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Alex Granovsky (918)

Tue Jan 12 '10 1:22pm Re^4: Geometry optimizations using the SAME input file produce slightly different results when running in parallel mode Davide Vanossi (954)

Thu Jan 7 '10 0:31am The abusive message is not present, but the first calculated frequency in IR spectrum IMEGIN. Alexandr (3989)

Tue Jan 12 '10 3:56pm Re: The abusive message is not present, but the first calculated frequency in IR spectrum IMEGIN. Roman Zubatyuk (654)

Tue Jan 5 '10 7:13pm h components of ECPs Dmitriy (741)

Wed Jan 6 '10 3:01pm Re: h components of ECPs Pedro Silva (573)

Wed Jan 6 '10 3:37pm Proposals for updating the manual sanya (785)

Thu Jan 7 '10 4:13pm Re: Proposals for updating the manual Alex Granovsky (626)

Fri Jan 8 '10 9:02pm Re^2: Proposals for updating the manual sanya (692)

Sun Jan 10 '10 3:33am Re^3: Proposals for updating the manual Richard (644)

Mon Jan 11 '10 10:19pm Re^4: Proposals for updating the manual Andrei V Scherbinin (536)

Tue Jan 12 '10 2:23am Re^5: Proposals for updating the manual Richard (556)

Wed Jan 13 '10 2:14am Re^6: Proposals for updating the manual Andrei V Scherbinin (548)

Tue Jan 12 '10 11:24am Re^3: Proposals for updating the manual Alex Granovsky (686)

Sat Jan 2 '10 0:02am Huge MP2 corrections alex (844)

Sat Jan 2 '10 4:01pm Re: Huge MP2 corrections Pedro Silva (672)

Tue Jan 5 '10 4:08am Re^2: Huge MP2 corrections alex (538)

Thu Jan 7 '10 9:01pm Re^3: Huge MP2 corrections Alex Granovsky (549)

Fri Jan 8 '10 8:25pm Re^4: Huge MP2 corrections alex (703)

Fri Jan 1 '10 0:03am Huge MP2 dimerization energy alex (808)

Fri Jan 1 '10 2:09pm Re: Huge MP2 dimerization energy Alex Granovsky (742)

Tue Dec 22 '09 2:40pm EFP with cartesian coordinates failure. Visvaldas Kairys (819)

Wed Dec 23 '09 0:23am Re: EFP with cartesian coordinates failure. sanya (795)

Tue Dec 29 '09 12:36pm Re^2: EFP with cartesian coordinates failure. Visvaldas Kairys (689)

Wed Dec 30 '09 4:28am Re^3: EFP with cartesian coordinates failure. sanya (598)
Wed Dec 30 '09 7:16pm Re^3: EFP with cartesian coordinates failure. Alex Granovsky (718)

Tue Dec 22 '09 12:07pm hessian calculation with Cs and C1 symmetry Valentin Monev (728)

Fri Dec 25 '09 5:29pm Re: hessian calculation with Cs and C1 symmetry Alex Granovsky (779)

Sat Dec 19 '09 3:00pm very different UHF energy obained for O triplet state from different programs! ganymede (638)

Sat Dec 19 '09 8:02pm Re: very different UHF energy obained for O triplet state from different programs! Richard (711)

Sat Dec 19 '09 2:50am How to set the value of SHIFT to solve the SCF convergence problem Patrick SK Pang (805)

Sat Dec 19 '09 12:33pm Re: How to set the value of SHIFT to solve the SCF convergence problem Valentin Monev (1142)
Fri Dec 25 '09 5:49pm Re: How to set the value of SHIFT to solve the SCF convergence problem Alex Granovsky (875)

Fri Dec 18 '09 12:20pm How to improve convergence Vyacheslav (700)

Sun Dec 20 '09 2:26am Re: How to improve convergence sanya (783)

Mon Dec 21 '09 5:32pm Re^2: How to improve convergence Vyacheslav (687)

Tue Dec 22 '09 1:58am Re^3: How to improve convergence sanya (699)

Tue Dec 22 '09 12:54pm Re^4: How to improve convergence Vyacheslav (737)

Mon Dec 28 '09 2:24am Re^2: How to improve convergence Richard (661)

Tue Dec 29 '09 10:56am Re^3: How to improve convergence Vyacheslav (683)

Wed Dec 30 '09 3:24am Re^4: How to improve convergence Richard (669)

Mon Jan 4 '10 12:34pm Re^5: How to improve convergence Vyacheslav (684)

Wed Dec 16 '09 3:01pm PC GAMESS @ Lustre Maryna V. Krasovska (805)

Wed Dec 16 '09 7:41pm Re: PC GAMESS @ Lustre Alex Granovsky (780)

Wed Dec 16 '09 8:23pm Re^2: PC GAMESS @ Lustre Maryna V. Krasovska (716)

Wed Dec 16 '09 9:14pm Re^3: PC GAMESS @ Lustre Alex Granovsky (707)

Wed Dec 16 '09 10:43pm Re^4: PC GAMESS @ Lustre Maryna V. Krasovska (744)

Sun Dec 20 '09 0:53am Re^5: PC GAMESS @ Lustre Alex Granovsky (728)

Sat Jan 30 '10 8:51pm Re^6: PC GAMESS @ Lustre Alex Granovsky (731)

Tue Dec 15 '09 4:19pm missed minimum during geometry optimization? Valentin Monev (761)

Sun Dec 20 '09 1:32am Re: missed minimum during geometry optimization? Alex Granovsky (744)

Sun Dec 20 '09 3:48pm Re^2: missed minimum during geometry optimization? Valentin Monev (616)

Tue Dec 15 '09 7:47am New Firefly 71g version file size Alexei (851)

Tue Dec 15 '09 3:35pm Re: New Firefly 71g version file size Alex Granovsky (906)

Fri Dec 11 '09 7:09am "Ahlrich 2005" basis set: Warning about normalization and ECP bases Dmitry Ryndyk (832)

Tue Dec 15 '09 3:24pm Re: "Ahlrich 2005" basis set: Warning about normalization and ECP bases Alex Granovsky (1152)
Fri Feb 19 '10 2:02pm Re: "Ahlrich 2005" basis set: Warning about normalization and ECP bases Dmitry Ryndyk (910)

Fri Dec 11 '09 0:19am DLC_documentation Richard (1276)

Tue Dec 15 '09 2:02pm Re: DLC_documentation Alex Granovsky (2389)

Thu Dec 10 '09 3:47pm How to get Transition structure .. Ronald Conol (912)

Fri Dec 11 '09 10:13pm Re: How to get Transition structure .. Andrei V Scherbinin (950)

Mon Dec 14 '09 2:15am Re^2: How to get Transition structure Thomas Patko (650)

Tue Dec 15 '09 3:10pm Re^3: How to get Transition structure Alex Granovsky (680)

Wed Dec 9 '09 3:28pm Unzipping the Archive davide (871)

Wed Dec 9 '09 10:03pm Re: Unzipping the Archive Alex Granovsky (669)

Thu Dec 10 '09 11:42am Re^2: Unzipping the Archive Davide Vanossi (656)

Mon Dec 7 '09 11:17pm 7.1.G DLC timings Norman Shankland (785)

Tue Dec 8 '09 1:05am Re: 7.1.G DLC timings Alex Granovsky (858)

Sat Dec 5 '09 12:39pm Release of Firefly version 7.1.G Alex Granovsky (748)

Mon Dec 7 '09 2:01pm Re: Release of Firefly version 7.1.G Veinardi Suendo (725)

Tue Dec 8 '09 8:11pm Re^2: Release of Firefly version 7.1.G Alex Granovsky (1522)

Fri Dec 4 '09 9:00pm Run Hessian prior to Saddle Point Transition State Search Thomas Patko (1090)

Sun Dec 6 '09 1:03am Re: Run Hessian prior to Saddle Point Transition State Search Pedro Silva (1003)

Wed Dec 2 '09 8:15pm APPROXIMATE HESSIAN Dmitry Ryndyk (779)

Fri Dec 4 '09 9:32am Re: APPROXIMATE HESSIAN Alex Granovsky (669)

Sat Dec 5 '09 4:54am Re^2: APPROXIMATE HESSIAN Dmitry Ryndyk (608)
Sat Dec 5 '09 5:00am Sorry, I found the right one :) Dmitry Ryndyk (647)

Tue Dec 1 '09 10:41pm features in next Firefly version Ernst Horkel (805)

Fri Dec 4 '09 10:45am Re: features in next Firefly version Alex Granovsky (675)

Tue Dec 1 '09 9:04pm ifrzat and dlc Valentin Monev (661)

Wed Dec 2 '09 3:45pm Re: ifrzat and dlc Dominic P. Guaña (649)

Wed Dec 2 '09 7:26pm Re^2: ifrzat and dlc Richard (681)

Fri Dec 4 '09 9:25am Re^3: ifrzat and dlc Alex Granovsky (724)

Thu Nov 26 '09 12:31pm WinMPI problems Mykyta Khliestov (1031)

Fri Nov 27 '09 2:22am Re: WinMPI problems Alex Granovsky (801)

Wed Nov 25 '09 11:21pm Combined Firewire 1394a / Gigabit Ethernet link Sergey (702)
Tue Nov 24 '09 5:22pm Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Paride Papadia (830)

Wed Nov 25 '09 10:41pm Re: Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Slawomir Janicki (674)

Thu Nov 26 '09 10:12am Re^2: Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Alex Granovsky (751)

Fri Nov 27 '09 0:07am Re^3: Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Paride Papadia (666)

Fri Nov 27 '09 2:18am Re^4: Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Alex Granovsky (686)

Tue Dec 1 '09 4:02pm Re^5: Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Paride Papadia (621)

Fri Dec 4 '09 10:36am Re^6: Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Alex Granovsky (637)

Thu Dec 17 '09 4:43pm Re^7: Low CPU Usage for PC GAMESS 7.1.F on Win XP Pro x64 Paride Papadia (891)

Mon Nov 23 '09 0:27am MP2 second half-transformation, AHCI, NCQ, WindowsXP and Windows Vista | 7 Sergey (691)

Mon Nov 23 '09 9:37am Re: MP2 second half-transformation, AHCI, NCQ, WindowsXP and Windows Vista | 7 Alex Granovsky (765)

Wed Nov 25 '09 11:27pm WinXP AHCI NCQ enabled early results Sergey (655)

Thu Nov 26 '09 10:05am Re: WinXP AHCI NCQ enabled early results Alex Granovsky (586)

Sat Nov 28 '09 0:03am Re^2: WinXP AHCI NCQ enabled early results Sergey (834)

Fri Dec 4 '09 10:49am Re^3: WinXP AHCI NCQ enabled early results Alex Granovsky (772)

Sun Nov 22 '09 5:38pm False negative frequencies Slawomir Janicki (675)

Sun Nov 22 '09 8:34pm Re: False negative frequencies Alex Granovsky (798)

Mon Nov 23 '09 4:29am Re^2: False negative frequencies Slawomir Janicki (634)

Mon Nov 23 '09 10:25pm Re^3: False negative frequencies Slawomir Janicki (758)

Fri Nov 20 '09 1:51pm Problems in starting PCGAMESS under Windows HPC Cluster 2008 Thomas (754)

Fri Nov 20 '09 5:14pm Re: Problems in starting PCGAMESS under Windows HPC Cluster 2008 Alex Granovsky (674)

Sat Nov 21 '09 12:33pm Re^2: Problems in starting PCGAMESS under Windows HPC Cluster 2008 Alex Granovsky (640)

Tue Nov 17 '09 6:57pm Solid State Disks for Temporary Files? Thomas Patko (702)

Wed Nov 18 '09 0:15am Re: Solid State Disks for Temporary Files? Slawomir Janicki (743)

Sat Nov 21 '09 7:29pm Re^2: Solid State Disks for Temporary Files? Alex Granovsky (992)

Thu Nov 26 '09 0:19am Re^3: Solid State Disks for Temporary Files? Marek (725)

Sat Jan 18 '14 4:47pm Re^4: Solid State Disks for Temporary Files? Alexander Popkov (234)

Mon Jan 20 '14 7:53pm Re^5: Solid State Disks for Temporary Files? Marek (224)
Wed Jan 22 '14 2:01pm Re^5: Solid State Disks for Temporary Files? Alexei Popov (229)

Mon Nov 30 '09 7:31am Re^3: Solid State Disks for Temporary Files? Thomas Patko (564)

Mon Nov 16 '09 2:40pm xdlb=.t. and mixed=.t. keywords cooperation Sergey (651)

Sat Nov 21 '09 1:04pm Re: xdlb=.t. and mixed=.t. keywords cooperation Alex Granovsky (671)

Mon Nov 16 '09 1:39pm Augmented basis sets for O atoms Sergey (845)

Sat Nov 21 '09 2:38pm Re: Augmented basis sets for O atoms Alexei Popov (736)

Mon Nov 16 '09 1:41am ** this message has been deleted ** Alexandr (318)

Sat Nov 21 '09 2:35pm Re: The awful message at all real frequencies from hessian Alex Granovsky (887)

Sun Nov 15 '09 11:23pm MP2 vs. MP4 memory demands Sergey (726)

Mon Nov 16 '09 0:05am Re: MP2 vs. MP4 memory demands Alex Granovsky (1138)

Sun Nov 15 '09 1:55pm Cn 3 symmetry axis in PC/WIN GAMESS zulu (845)

Tue Nov 17 '09 3:31pm Re: Cn 3 symmetry axis in PC/WIN GAMESS Fumihito Mohri (767)
Sat Nov 21 '09 2:46pm Re: Cn 3 symmetry axis in PC/WIN GAMESS Alex Granovsky (817)

Sat Nov 14 '09 8:26pm MP2 climbs uphill? Sergey (627)

Sat Nov 14 '09 10:53pm Re: MP2 climbs uphill - be careful using ChemCraft - you are warned! Alex Granovsky (843)

Sat Nov 14 '09 6:46pm MP2 Optimizations Restarts Sergey (612)

Sat Nov 14 '09 7:16pm Re: MP2 Optimizations Restarts Richard (563)

Sun Nov 15 '09 11:47pm Re^2: MP2 Optimizations Restarts Alex Granovsky (651)

Fri Nov 13 '09 0:28am ** this message has been deleted ** Alexandr (251)

Fri Nov 13 '09 1:58am Re: Unexpectedly huge components dipole derivative tenzor Alex Granovsky (675)

Tue Nov 10 '09 2:11pm Two variants of Boys-Bernardi's CP method (BSSE) Vyacheslav (858)

Fri Nov 13 '09 1:27am Re: Two variants of Boys-Bernardi's CP method (BSSE) Alex Granovsky (927)

Mon Nov 16 '09 11:15am Re^2: Two variants of Boys-Bernardi's CP method (BSSE) Vyacheslav (699)

Sat Nov 7 '09 0:27am Theory/basis set for Pd catalysts? Slawomir Janicki (815)

Sun Nov 15 '09 8:01pm Re: Theory/basis set for Pd catalysts? sanya (665)

Sun Nov 15 '09 8:09pm Re^2: Theory/basis set for Pd catalysts? Slawomir Janicki (594)

Sun Nov 15 '09 9:15pm Re^3: Theory/basis set for Pd catalysts? sanya (714)

Thu Nov 5 '09 5:05pm Different basis sets with polarization functions for different atoms Dmitry Ryndyk (838)

Thu Nov 5 '09 9:40pm Re: Different basis sets with polarization functions for different atoms Dominic P. Guaña (836)

Fri Nov 6 '09 8:50am Re^2: Different basis sets with polarization functions for different atoms Dmitry Ryndyk (684)

Fri Nov 6 '09 2:23pm Re^3: Different basis sets with polarization functions for different atoms Dominic P. Guaña (773)
Sat Nov 7 '09 3:57pm Re^3: Different basis sets with polarization functions for different atoms Pedro Silva (658)

Sun Nov 8 '09 8:28pm Re^4: Different basis sets with polarization functions for different atoms Alex Granovsky (573)

Tue Nov 3 '09 7:03pm FORCING SOSCF calculation Dominic P. Guaña (703)

Thu Nov 5 '09 1:07am Re: FORCING SOSCF calculation sanya (682)

Thu Nov 5 '09 2:37am Re^2: FORCING SOSCF calculation Dominic P. Guaña (566)

Mon Nov 9 '09 2:42am Re^3: FORCING SOSCF calculation sanya (674)

Fri Nov 13 '09 1:42am Re^4: FORCING SOSCF calculation Alex Granovsky (623)

Tue Nov 3 '09 8:22am ...at what temperature and state of matter does pc gamess compute the energy? Dominic P. Guaña (685)

Tue Nov 3 '09 1:11pm Re: ...at what temperature and state of matter does pc gamess compute the energy? sanya (1203)

Tue Nov 3 '09 3:25pm Re^2: ...at what temperature and state of matter does pc gamess compute the energy? JIA HUO (660)

Tue Nov 3 '09 6:28pm Re^3: ...at what temperature and state of matter does pc gamess compute the energy? Dominic P. Guaña (658)

Wed Nov 4 '09 12:19pm Re^2: ...at what temperature and state of matter does pc gamess compute the energy? Pasquale Morvillo (623)

Thu Nov 5 '09 2:06am Re^3: ...at what temperature and state of matter does pc gamess compute the energy? sanya (611)

Thu Nov 5 '09 11:54am Re^4: ...at what temperature and state of matter does pc gamess compute the energy? Pasquale Morvillo (665)

Thu Nov 5 '09 9:44pm Summary Re^5: ...at what temperature and state of matter does pc gamess compute the energy? Dominic P. Guaña (611)

Mon Nov 2 '09 3:55pm Itanium version? Konstantin Tokarev (925)

Mon Nov 2 '09 4:58pm Re: Itanium version? Alex Granovsky (686)

Mon Nov 2 '09 9:26am Abnormal binding erngy between H2 and Cu cluster calculated by MP2 JIA HUO (667)

Mon Nov 2 '09 5:33pm Re: Abnormal binding erngy between H2 and Cu cluster calculated by MP2 Alex Granovsky (684)

Tue Nov 3 '09 8:33am Re^2: Abnormal binding erngy between H2 and Cu cluster calculated by MP2 JIA HUO (699)

Tue Nov 3 '09 8:48am Re^3: Abnormal binding erngy between H2 and Cu cluster calculated by MP2 JIA HUO (663)

Tue Nov 3 '09 9:58pm Re^4: Abnormal binding erngy between H2 and Cu cluster calculated by MP2 Alex Granovsky (636)

Sat Oct 31 '09 4:45pm Constrained (partial Hessian) vibrational analysis Dmitry Ryndyk (866)

Sun Nov 1 '09 0:49am Re: Constrained (partial Hessian) vibrational analysis Alex Granovsky (876)

Sun Nov 1 '09 4:58am Re^2: Constrained (partial Hessian) vibrational analysis Dmitry Ryndyk (684)

Mon Nov 2 '09 5:19pm Re^3: Constrained (partial Hessian) vibrational analysis Alex Granovsky (710)

Mon Nov 2 '09 7:33pm Re^4: Constrained (partial Hessian) vibrational analysis Dmitry Ryndyk (620)

Mon Nov 2 '09 8:47pm Re^5: Constrained (partial Hessian) vibrational analysis Alex Granovsky (655)

Sat Oct 31 '09 3:33pm What does the "d5=1" option do? Vyacheslav (652)

Sun Nov 1 '09 0:55am Re: What does the "d5=1" option do? Alex Granovsky (721)

Sun Nov 1 '09 6:57pm Re^2: What does the "d5=1" option do? Vyacheslav (642)

Sun Nov 1 '09 10:22pm Re^3: What does the "d5=1" option do? Alex Granovsky (632)

Mon Nov 2 '09 12:50pm Re^4: What does the "d5=1" option do? Vyacheslav (654)

Mon Nov 2 '09 6:13pm Re^5: What does the "d5=1" option do? Alex Granovsky (696)

Mon Nov 2 '09 10:46pm Re^6: What does the "d5=1" option do? Vyacheslav (820)

Wed Oct 28 '09 3:31pm how to compute heat of formation? Dominic P. Guaña (741)

Thu Oct 29 '09 3:07pm Re: how to compute heat of formation? Igor Polyakov (683)

Thu Oct 29 '09 4:55pm Re^2: how to compute heat of formation? Dominic P. Guaña (1169)

Fri Oct 30 '09 4:17am Re^3: how to compute heat of formation? sanya (761)

Mon Oct 26 '09 11:41am Linear Dependence problem in atomic basis. ganymede (928)

Wed Oct 28 '09 9:39pm Re: Linear Dependence problem in atomic basis. Alex Granovsky (837)

Thu Oct 29 '09 6:40am Re^2: Linear Dependence problem in atomic basis. ganymede (949)

Mon Nov 2 '09 6:23pm Re^3: Linear Dependence problem in atomic basis. Alex Granovsky (802)

Sun Oct 25 '09 6:44pm Calculation of the lowest triplet state of the Calcium atom. Jos Suijker (808)

Sun Oct 25 '09 8:07pm Re: Calculation of the lowest triplet state of the Calcium atom. sanya (687)

Mon Nov 2 '09 6:26pm Re^2: Calculation of the lowest triplet state of the Calcium atom. Alex Granovsky (668)

Sat Oct 24 '09 8:53pm unexpected massage Beginner (712)

Mon Oct 26 '09 0:57am Re: unexpected massage Alex Granovsky (702)

Fri Oct 23 '09 10:23pm questions on TDDFT Andrii Kulinich (909)

Sat Oct 24 '09 3:16am Re: questions on TDDFT sanya (775)

Sat Oct 24 '09 7:46pm Re^2: questions on TDDFT Pedro Silva (750)

Thu Oct 22 '09 10:46pm v7.1.F outdated version? Fa-Gung Fan (779)

Thu Oct 22 '09 11:50pm Re: v7.1.F outdated version? sanya (673)
Wed Oct 28 '09 8:33pm Re: v7.1.F outdated version? Alex Granovsky (748)

Thu Oct 22 '09 8:42pm need help:heat capacity and entropy calculation Rachel Mae Omongos (649)

Mon Nov 2 '09 7:10pm Re: need help:heat capacity and entropy calculation Alex Granovsky (704)

Wed Oct 21 '09 4:48pm unexpected energy curve from rsurface. Dominic P. Guaña (827)

Wed Oct 21 '09 5:04pm Re: unexpected energy curve from rsurface. sanya (721)

Thu Oct 22 '09 11:50am Re^2: unexpected energy curve from rsurface. Dominic P. Guaña (703)

Thu Oct 22 '09 1:01pm Re^3: unexpected energy curve from rsurface. sanya (735)

Thu Oct 22 '09 2:03pm Re^4: unexpected energy curve from rsurface. Dominic P. Guaña (714)

Sat Oct 24 '09 3:18am Re^5: unexpected energy curve from rsurface. sanya (724)

Sun Oct 25 '09 1:31pm Re^6: unexpected energy curve from rsurface. Dominic P. Guaña (585)

Sun Oct 25 '09 2:54pm Re^7: unexpected energy curve from rsurface. sanya (805)

Sun Oct 25 '09 4:22pm Re^8: unexpected energy curve from rsurface. Dominic P. Guaña (603)

Sun Oct 25 '09 6:13pm Re^9: unexpected energy curve from rsurface. sanya (760)
Sun Oct 25 '09 6:35pm Re^9: unexpected energy curve from rsurface. Dominic P. Guaña (696)
Sun Oct 25 '09 8:16pm Re^10: unexpected energy curve from rsurface. sanya (739)
Thu Oct 29 '09 2:50am Re^9: unexpected energy curve from rsurface. sanya (589)
Thu Oct 29 '09 4:43pm Re^9: unexpected energy curve from rsurface. Dominic P. Guaña (570)
Fri Oct 30 '09 4:45am Re^9: unexpected energy curve from rsurface. sanya (586)
Sat Oct 31 '09 1:30am SUMARRY: Re^9: unexpected energy curve from rsurface. Dominic P. Guaña (622)

Fri Oct 16 '09 8:02pm OPTIMIZATION FAILED to converge terry (819)

Sat Oct 17 '09 1:55am Re: OPTIMIZATION FAILED to converge Richard (765)

Fri Oct 16 '09 4:32pm Parallel excecution of 71F version does not work. Fumihito Mohri (699)

Sun Oct 18 '09 1:04am Re: Parallel excecution of 71F version does not work. sanya (636)

Mon Oct 19 '09 3:21pm Re^2: Parallel excecution of 71F version does not work. Fumihito Mohri (607)

Mon Oct 19 '09 6:05am Re: Parallel excecution of 71F version does not work. JIA HUO (642)

Mon Oct 19 '09 3:43pm Re^2: Parallel excecution of 71F version does not work. Fumihito Mohri (748)

Mon Oct 19 '09 9:54am Re: Parallel excecution of 71F version does not work. Alex Granovsky (681)

Mon Oct 19 '09 3:33pm Re^2: Parallel excecution of 71F version does not work. Fumihito Mohri (661)

Tue Oct 20 '09 6:10pm Re^3: Parallel excecution of 71F version does not work. Alex Granovsky (781)

Thu Oct 15 '09 4:43pm Strange problem with calculation on MP2 level Vyacheslav (650)

Mon Oct 19 '09 9:59am Re: Strange problem with calculation on MP2 level Alex Granovsky (631)

Fri Oct 9 '09 5:41pm Unimolecular decomposition - ideas? Slawomir Janicki (705)

Tue Oct 20 '09 6:41pm Re: Unimolecular decomposition - ideas? Alex Granovsky (586)

Wed Oct 21 '09 3:37pm Re^2: Unimolecular decomposition - ideas? Slawomir Janicki (638)

Mon Nov 2 '09 7:38pm Re^3: Unimolecular decomposition - ideas? Alex Granovsky (564)

Thu Oct 8 '09 11:41pm Forecast computing time Thomas (723)

Mon Oct 12 '09 0:17am Re: Forecast computing time Igor Polyakov (716)
Tue Oct 20 '09 6:25pm Re: Forecast computing time Alex Granovsky (595)

Wed Oct 7 '09 9:17am Dispersion correction and def2-TZVPP basis set Christian Grunwald (816)

Wed Oct 7 '09 12:38pm Re: Dispersion correction and def2-TZVPP basis set Richard (1677)

Wed Oct 7 '09 2:12am Scan through Angle, i have performed rsurface in Torsion Angle but i cant in Angle Dominic P. Guaña (663)

Thu Oct 8 '09 2:59pm Re: Scan through Angle, i have performed rsurface in Torsion Angle but i cant in Angle Pedro Silva (772)

Sun Oct 25 '09 1:42pm Re^2: Scan through Angle, i have performed rsurface in Torsion Angle but i cant in Angle Dominic P. Guaña (708)

Tue Oct 6 '09 10:39am Features request ganymede (797)

Mon Nov 2 '09 7:46pm Re: Features request Alex Granovsky (704)

Sun Oct 4 '09 6:48am bsse correction using pc gamess/firefly Mahesh Bhatt (858)

Tue Oct 6 '09 7:18pm Re: bsse correction using pc gamess/firefly sanya (927)

Thu Oct 1 '09 8:07pm Numerical compatibilities versions 6 and 7 Alexey Nikitin (745)

Fri Oct 2 '09 7:59pm Re: Numerical compatibilities versions 6 and 7 Alex Granovsky (686)

Sat Oct 3 '09 2:52pm Re^2: Numerical compatibilities versions 6 and 7 Alexey Nikitin (696)

Sat Oct 3 '09 7:37pm Re^3: Numerical compatibilities versions 6 and 7 Alex Granovsky (634)

Wed Sep 30 '09 2:29pm There is some progress in CUDA enabled firefly?? Enrico (716)

Wed Sep 30 '09 4:16pm Re: There is some progress in CUDA enabled firefly?? Alex Granovsky (787)

Tue Sep 29 '09 5:21pm optiomize error luxiaohua (742)

Wed Sep 30 '09 0:19am Re: optiomize error Alex Granovsky (786)

Tue Sep 29 '09 0:26am Problem with EFP Waine (738)

Tue Sep 29 '09 10:38pm Re: Problem with EFP Joseph Flora (695)

Wed Sep 30 '09 0:05am Re^2: Problem with EFP Alex Granovsky (682)
Wed Dec 30 '09 7:18pm Re^2: Problem with EFP Alex Granovsky (683)

Sat Sep 26 '09 5:18am BSSE calculation using PC GAMESS/Firefly 7.1C windows version Mahesh Bhatt (750)

Sun Sep 27 '09 5:26pm Re: BSSE calculation using PC GAMESS/Firefly 7.1C windows version Alex Granovsky (2449)

Wed Sep 23 '09 10:00am inadequate mulliken charges and bond orders Andrii Kulinich (955)

Wed Sep 23 '09 2:31pm Re: inadequate mulliken charges and bond orders Fumihito Mohri (1113)

Tue Sep 22 '09 6:49pm relaxed/unrelaxed density excited state properties sanya (927)

Sun Oct 4 '09 11:05pm Re: relaxed/unrelaxed density excited state properties Alex Granovsky (4121)

Mon Oct 5 '09 0:27am Re^2: relaxed/unrelaxed density excited state properties sanya (938)

Mon Sep 21 '09 4:51pm Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs Mahesh Bhatt (783)

Mon Sep 21 '09 7:13pm Re: Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs Fumihito Mohri (1293)
Fri Sep 25 '09 10:25pm Re: Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs Alex Granovsky (722)

Sat Sep 26 '09 7:43pm Re^2: Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs Slawomir Janicki (734)

Sun Sep 27 '09 5:33pm Re^3: Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs Alex Granovsky (869)

Sun Sep 20 '09 6:38am Calculation of vertical ionization potential by DFT-FZOA Fumihito Mohri (951)

Sun Sep 20 '09 7:33pm Re: Calculation of vertical ionization potential by DFT-FZOA sanya (760)

Mon Sep 21 '09 11:44am Re^2: Calculation of vertical ionization potential by DFT-FZOA Fumihito Mohri (741)

Mon Sep 21 '09 6:38pm Re^3: Calculation of vertical ionization potential by DFT-FZOA Alex Granovsky (686)

Tue Sep 22 '09 6:27am Re^4: Calculation of vertical ionization potential by DFT-FZOA Fumihito Mohri (702)

Tue Sep 22 '09 11:39pm Re^5: Calculation of vertical ionization potential by DFT-FZOA Alex Granovsky (847)

Sun Sep 27 '09 3:10pm Re^6: Calculation of vertical ionization potential by DFT-FZOA Fumihito Mohri (693)

Sat Sep 19 '09 0:25am Raman frequency for minerals and the first PC Gamess user contact with this software. Andrei Ionut Apopei (816)

Sun Sep 20 '09 8:56am Re: Raman frequency for minerals and the first PC Gamess user contact with this software. Fumihito Mohri (683)

Mon Sep 21 '09 8:49pm Re^2: Raman frequency for minerals and the first PC Gamess user contact with this software. Andrei Ionut Apopei (682)

Mon Sep 21 '09 7:35pm Re: Raman frequency for minerals and the first PC Gamess user contact with this software. Alex Granovsky (1294)

Wed Sep 16 '09 2:40pm File access permissions Talipov Marat R. (740)

Wed Sep 16 '09 8:46pm Re: File access permissions Alex Granovsky (682)

Sun Sep 13 '09 7:10pm Mixed Based Sets João (749)

Tue Sep 15 '09 8:46pm Re: Mixed Based Sets Pedro Silva (743)

Fri Sep 11 '09 10:16am vibronic coupling for different orbitals Peter Liljeroth (787)

Tue Sep 15 '09 7:28pm Re: vibronic coupling for different orbitals Alex Granovsky (695)

Sun Sep 6 '09 5:14pm surface scan. Dominic P. Guaña (909)

Mon Sep 7 '09 2:43pm Re: surface scan. Alex Granovsky (799)

Fri Sep 4 '09 9:25am What about active space? Alex Maiorov (776)

Mon Sep 7 '09 12:15pm Re: What about active space? Talipov Marat R. (766)

Wed Sep 2 '09 3:53pm workstation choice for DFT computations Denis Zavelev (837)

Wed Sep 2 '09 7:00pm Re: workstation choice for DFT computations Slawomir Janicki (942)

Thu Sep 3 '09 8:13am Re^2: workstation choice for DFT computations Denis Zavelev (674)

Fri Sep 4 '09 3:38am Re^3: workstation choice for DFT computations Slawomir Janicki (680)

Fri Sep 4 '09 6:51pm Re^4: workstation choice for DFT computations Alex Granovsky (688)

Sat Sep 5 '09 10:56am Re^5: workstation choice for DFT computations Denis Zavelev (612)

Sat Sep 5 '09 1:02pm Re^6: workstation choice for DFT computations Alex Granovsky (812)

Sat Sep 5 '09 10:46am Re^4: workstation choice for DFT computations Denis Zavelev (721)

Tue Sep 1 '09 8:54pm Odd issue involving input coordinates Ned Lieb (656)

Wed Sep 2 '09 10:54am Re: Odd issue involving input coordinates Igor Polyakov (682)

Wed Sep 2 '09 6:23pm Re^2: Odd issue involving input coordinates Ned Lieb (739)

Mon Sep 21 '09 8:35pm Re^3: Odd issue involving input coordinates Alex Granovsky (1482)

Thu Aug 27 '09 1:59pm Question on input file format Ernst Horkel (803)

Fri Aug 28 '09 12:45pm Re: Question on input file format Alex Granovsky (701)
Fri Aug 28 '09 12:45pm Re: Question on input file format Igor Polyakov (1561)

Sun Aug 23 '09 10:33am Implementation of COSMO Fumihito Mohri (884)

Mon Aug 24 '09 6:39pm Re: Implementation of COSMO Alex Granovsky (872)

Tue Aug 25 '09 5:38pm Re^2: Implementation of COSMO Fumihito Mohri (760)

Wed Aug 19 '09 10:52pm UMP2 GUESS=MIX from Gaussian03 = ??? IN PCGAMESS? Alex Maiorov (813)

Thu Aug 20 '09 1:40am Re: UMP2 GUESS=MIX from Gaussian03 = ??? IN PCGAMESS? Igor Polyakov (1163)

Wed Aug 19 '09 4:31pm SA MCSCF calculations. What can i do with orbitals? Please show me an example Alex Maiorov (819)

Thu Aug 20 '09 1:53am Re: SA MCSCF calculations. What can i do with orbitals? Please show me an example Igor Polyakov (839)

Thu Aug 20 '09 11:38am Re^2: SA MCSCF calculations. What can i do with orbitals? Please show me an example sanya (892)
Thu Aug 20 '09 2:54pm Re^2: SA MCSCF calculations. What can i do with orbitals? Please show me an example Slawomir Janicki (1092)
Fri Aug 21 '09 1:07pm Re^2: SA MCSCF calculations. What can i do with orbitals? Please show me an example Alex Granovsky (957)

Tue Aug 18 '09 2:16pm SA-CASSCF gradients readme Mikhail Mikhailov (777)

Tue Aug 18 '09 2:33pm Re: SA-CASSCF gradients readme Igor Polyakov (770)

Mon Aug 17 '09 9:36am JOB OF GAMESS TERMINATED -ABNORMALLY- Prashant Kumar (781)

Tue Aug 18 '09 2:17pm Re: JOB OF GAMESS TERMINATED -ABNORMALLY- Igor Polyakov (652)

Sat Aug 15 '09 7:42pm GAMESS (US or PC) and LAN (nework tcp/ip) aleksandr (699)

Tue Aug 18 '09 2:11pm Re: GAMESS (US or PC) and LAN (nework tcp/ip) Igor Polyakov (696)

Tue Aug 18 '09 11:05pm Re^2: GAMESS (US or PC) and LAN (nework tcp/ip) Slawomir Janicki (927)

Tue Aug 4 '09 4:42pm PC GAMESS Equivalents to Gaussian Job Thomas Patko (1016)

Tue Aug 4 '09 7:10pm Re: PC GAMESS Equivalents to Gaussian Job, Thomas Patko (1728)

Tue Aug 4 '09 7:41pm Re^2: PC GAMESS Equivalents to Gaussian Job, Pasquale Morvillo (808)

Tue Aug 4 '09 8:32pm Re^3: PC GAMESS Equivalents to Gaussian Job, Thomas Patko (1561)

Wed Aug 5 '09 2:18pm Re^4: PC GAMESS Equivalents to Gaussian Job, Pasquale Morvillo (868)
Wed Aug 12 '09 10:30am Re^4: PC GAMESS Equivalents to Gaussian Job, sanya (820)

Thu Aug 13 '09 5:26pm Re^5: PC GAMESS Equivalents to Gaussian Job, Thomas Patko (734)

Sat Aug 15 '09 1:56pm Re^6: PC GAMESS Equivalents to Gaussian Job, sanya (1295)

Sat Aug 1 '09 3:12pm mp2 input tuning under Windows 7? Valentin Monev (1078)

Wed Aug 5 '09 3:22pm Re: mp2 input tuning under Windows 7? Alex Granovsky (898)
Tue Sep 15 '09 7:39pm Re: mp2 input tuning under Windows 7? Alex Granovsky (716)
Tue Dec 29 '09 1:21am Windows 7 performance vs. Vista Fa-Gung Fan (704)

Wed Dec 30 '09 9:02pm Re: Windows 7 performance vs. Vista - Windows 7 is really buggy! Alex Granovsky (1235)

Thu Feb 25 '10 8:17pm Re: Windows 7 performance vs. Vista - solution found! Alex Granovsky (2070)

Tue Jul 28 '09 2:48pm BAD DELOCALIZED COORDINATES GENERATED!!! mashhadi (1440)

Sat Aug 1 '09 1:48pm Re: BAD DELOCALIZED COORDINATES GENERATED!!! Alex Granovsky (980)

Mon Jul 27 '09 7:10pm TDDFT and MO transitions Solntsev Pasha (838)

Mon Jul 27 '09 10:11pm Re: TDDFT and MO transitions Pasquale Morvillo (943)

Tue Aug 4 '09 7:20pm Re^2: TDDFT and MO transitions Solntsev Pasha (746)

Mon Jul 27 '09 1:35pm Results of standard benchmarks for AMD's Phenom II X4 955 Black Edition 3.2 GHz based system Alex Granovsky (793)
Mon Jul 27 '09 1:32pm Some news on the CUDA-enabled PC GAMESS/Firefly Alex Granovsky (3213)
Fri Jul 24 '09 8:17pm restarting polarizability calculation Ahmed Mohammed Mkadmh (723)

Sun Jul 26 '09 6:28pm Re: restarting polarizability calculation Ahmed Mohammed Mkadmh (751)

Sun Jul 26 '09 9:41pm Re^2: restarting polarizability calculation Alex Granovsky (780)

Fri Jul 24 '09 5:10pm DFT and HF exchange control Solntsev Pasha (670)

Fri Jul 24 '09 7:38pm Re: DFT and HF exchange control Pasquale Morvillo (752)
Sat May 22 '10 11:57pm Re: DFT and HF exchange control Alex Granovsky (471)

Thu Jul 23 '09 11:52pm PC-Gamess installation adusumillivishnu (856)

Fri Jul 24 '09 7:34pm Re: PC-Gamess installation Pasquale Morvillo (690)

Tue Jul 14 '09 4:52pm Help to Determine What Geometry Optimization Engine is Used Thomas Patko (708)

Tue Jul 14 '09 6:45pm Re: Help to Determine What Geometry Optimization Engine is Used Igor Polyakov (672)

Tue Jul 14 '09 9:40pm Re^2: Help to Determine What Geometry Optimization Engine is Used Thomas Patko (728)

Tue Jul 14 '09 11:17pm Re^3: Help to Determine What Geometry Optimization Engine is Used Igor Polyakov (691)

Wed Jul 15 '09 4:25am Re^4: Help to Determine What Geometry Optimization Engine is Used Thomas Patko (831)

Wed Jul 15 '09 9:51am Re^5: Help to Determine What Geometry Optimization Engine is Used Igor Polyakov (959)

Fri Jul 10 '09 6:03pm PC GAMESS in a distributed Windows PC network (with 32 bit XPs)? Dr. Andras P. Borosy (673)

Mon Jul 13 '09 10:12am Re: PC GAMESS in a distributed Windows PC network (with 32 bit XPs)? Alexei Popov (684)

Fri Jul 10 '09 9:10am SCF convergence error of FE4S4 cluster subu (779)

Sun Jul 12 '09 6:37pm Re: SCF convergence error of FE4S4 cluster Alex Granovsky (633)

Thu Jul 9 '09 9:40am scf convergence for large basis sets Andrii Kulinich (960)

Thu Jul 9 '09 2:24pm Re: scf convergence for large basis sets sanya (779)

Mon Jul 6 '09 5:23pm New benchmark data Alex Granovsky (839)
Fri Jul 3 '09 8:51am Plane approximation Khimich (833)

Mon Jul 6 '09 7:20pm Re: Plane approximation Alexei Popov (806)

Wed Jul 1 '09 8:31pm Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (699)

Thu Jul 2 '09 5:45pm Re: Running Firefly (OpenMPI) with more than 256 CPUS. Igor Polyakov (718)

Thu Jul 2 '09 6:59pm Re^2: Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (647)

Mon Jul 6 '09 5:18pm Re^3: Running Firefly (OpenMPI) with more than 256 CPUS. Alex Granovsky (708)

Mon Jul 6 '09 6:43pm Re^4: Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (677)

Mon Jul 6 '09 7:18pm Re^5: Running Firefly (OpenMPI) with more than 256 CPUS. Alex Granovsky (731)

Mon Jul 6 '09 10:04pm Re^6: Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (641)

Tue Jul 7 '09 8:05am Re^7: Running Firefly (OpenMPI) with more than 256 CPUS. Alex Granovsky (657)

Tue Jul 7 '09 9:21am Re^8: Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (659)

Tue Jul 7 '09 10:39am Re^9: Running Firefly (OpenMPI) with more than 256 CPUS. Alex Granovsky (623)
Tue Jul 7 '09 11:18am Re^9: Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (662)
Tue Jul 7 '09 10:58pm Re^9: Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (647)
Mon Jul 20 '09 2:31pm Re^9: Running Firefly (OpenMPI) with more than 256 CPUS. Pasquale Morvillo (674)
Wed Jul 22 '09 6:26pm Re^9: Running Firefly (OpenMPI) with more than 256 CPUS. Alex Granovsky (627)
Wed Dec 30 '09 8:31pm Re^9: Running Firefly (OpenMPI) with more than 256 CPUS. Alex Granovsky (573)

Mon Jun 22 '09 4:18pm About Interstate Crossings once again Vyacheslav (760)

Wed Jun 24 '09 0:30am Re: About Interstate Crossings once again Igor Polyakov (753)

Wed Jun 24 '09 11:40am Re^2: About Interstate Crossings once again Vyacheslav (592)

Wed Jun 24 '09 12:30pm Re^3: About Interstate Crossings once again Igor Polyakov (624)
Fri Jun 26 '09 6:50am Re^3: About Interstate Crossings once again Alex Granovsky (717)

Fri Jun 26 '09 11:48am Re^4: About Interstate Crossings once again Vyacheslav (805)

Mon Jun 22 '09 10:13am error report! mashhadi (836)

Tue Jun 23 '09 10:07am Re: error report! mashhadi (770)

Wed Jun 24 '09 0:16am Re^2: error report! Igor Polyakov (750)
Wed Jun 24 '09 0:46am Re^2: error report! Richard (689)

Thu Jun 18 '09 12:54pm Different initial guess and bond length lead to different results? ganymede (724)

Fri Jun 19 '09 10:00am Re: Different initial guess and bond length lead to different results? Alex Granovsky (875)

Tue Jun 9 '09 6:01pm Differences in RHF energies to other programs for some basis sets Stefan Boresch (744)

Tue Jun 9 '09 11:40pm Re: Differences in RHF energies to other programs for some basis sets Richard (696)

Wed Jun 10 '09 10:36am Re^2: Differences in RHF energies to other programs for some basis sets Stefan Boresch (727)

Wed Jun 10 '09 11:56am Re^3: Differences in RHF energies to other programs for some basis sets Richard (733)
Sat Jun 13 '09 1:40am Re^3: Differences in RHF energies to other programs for some basis sets Jim Kress (701)

Wed Jun 3 '09 1:34pm CI expansion coefficients Pasquale Morvillo (849)

Thu Jun 4 '09 10:22am Re: CI expansion coefficients Alex Granovsky (1688)

Tue Jun 2 '09 10:17pm Bond order and valence analysis in Firefly Raul Mera (945)

Thu Jun 4 '09 10:18am Re: Bond order and valence analysis in Firefly Alex Granovsky (903)

Tue Jun 2 '09 10:15pm scf seems to converge, but I obtain wildly fluctuating mp2 gradients Valentin Monev (1002)

Thu Jun 4 '09 10:35am Re: scf seems to converge, but I obtain wildly fluctuating mp2 gradients Alex Granovsky (3701)

Sat Jun 6 '09 9:08pm Re^2: scf seems to converge, but I obtain wildly fluctuating mp2 gradients Alex Granovsky (949)
Sat Aug 1 '09 5:38pm Re^2: scf seems to converge, but I obtain wildly fluctuating mp2 gradients Valentin Monev (910)
Sat Aug 1 '09 9:38pm Re^2: scf seems to converge, but I obtain wildly fluctuating mp2 gradients Valentin Monev (1004)

Sat Aug 8 '09 8:01pm Re^3: scf seems to converge, but I obtain wildly fluctuating mp2 gradients Alex Granovsky (1096)

Sat May 30 '09 11:17pm New version of Gabedit Abdul-Rahman Allouche (865)
Wed May 27 '09 11:32am What is recommended hardware for calculations? Alex Maiorov (842)

Mon Jun 1 '09 3:44pm Re: What is recommended hardware for calculations? Alex Granovsky (756)

Tue May 26 '09 5:59pm Calculated Spectrum from CI calculation Mike (810)

Mon Jun 1 '09 3:53pm Re: Calculated Spectrum from CI calculation Alex Granovsky (1013)

Tue May 26 '09 4:19pm Mistake in Lanl2dz basis for Na? Vyacheslav (822)

Tue May 26 '09 10:05pm Re: Mistake in Lanl2dz basis for Na? Richard (733)

Wed May 27 '09 12:53pm Re^2: Mistake in Lanl2dz basis for Na? Vyacheslav (821)

Wed May 27 '09 3:20pm Re^3: Mistake in Lanl2dz basis for Na? Richard (777)

Thu May 28 '09 12:31pm Re^4: Mistake in Lanl2dz basis for Na? Vyacheslav (762)

Thu May 28 '09 2:11pm Re^5: Mistake in Lanl2dz basis for Na? Richard (900)

Fri May 29 '09 9:11am Re^6: Mistake in Lanl2dz basis for Na? Vyacheslav (653)

Mon Jun 1 '09 0:25am Re^7: Mistake in Lanl2dz basis for Na? Richard (752)

Mon Jun 1 '09 9:55am Re^8: Mistake in Lanl2dz basis for Na? Vyacheslav (721)

Mon Jun 1 '09 3:33pm Re^9: Mistake in Lanl2dz basis for Na? Alex Granovsky (714)
Tue Jun 2 '09 4:27pm Re^9: Mistake in Lanl2dz basis for Na? Vyacheslav (796)

Tue May 26 '09 10:41am help for charge calculations jaber jahannbin Sardroodi (876)

Mon Jun 1 '09 3:37pm Re: help for charge calculations Alex Granovsky (1191)

Thu May 21 '09 9:13pm Another, very important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (2065)

Mon Jun 8 '09 9:21pm Re: Another, very important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (1222)

Thu May 21 '09 6:12pm Hessian restart option Kseniya (1267)

Thu May 21 '09 7:52pm Re: Hessian restart option Thomas Patko (1587)

Thu May 21 '09 2:42pm TDHF: HF vs DFT László Jicsinszky (1149)

Thu May 21 '09 6:03pm Re: TDHF: HF vs DFT Alex Granovsky (920)

Wed May 20 '09 10:04am How to do an efficient CI calculation using Firefly Veinardi Suendo (874)

Thu May 21 '09 8:50pm Re: How to do an efficient CI calculation using Firefly Alex Granovsky (839)

Fri May 22 '09 8:14am Re^2: How to do an efficient CI calculation using Firefly Veinardi Suendo (704)
Tue May 26 '09 6:35am Re^2: How to do an efficient CI calculation using Firefly Veinardi Suendo (707)

Mon Jun 1 '09 3:55pm Re^3: How to do an efficient CI calculation using Firefly Alex Granovsky (921)

Tue Jun 2 '09 1:42pm Re^4: How to do an efficient CI calculation using Firefly Veinardi Suendo (628)

Sun Jun 7 '09 11:36am Re^5: How to do an efficient CI calculation using Firefly Alex Granovsky (725)

Tue May 19 '09 3:18pm Different bases for different atoms Vyacheslav (752)

Thu May 21 '09 2:02am Re: Different bases for different atoms Richard (747)

Thu May 21 '09 12:13pm Re^2: Different bases for different atoms Vyacheslav (725)

Thu May 21 '09 1:43pm Re^3: Different bases for different atoms Richard (744)

Thu May 21 '09 8:59pm Re^4: Different bases for different atoms Alex Granovsky (879)

Fri May 22 '09 9:29am Re^5: Different bases for different atoms Vyacheslav (780)

Mon May 18 '09 0:15am Windows crash when pcGamess start Conventional work Hossein Hajiabadi (737)

Tue May 19 '09 10:24pm Re: Windows crash when pcGamess start Conventional work Alex Granovsky (743)

Fri May 15 '09 10:40am Firefly and GridMPI Veinardi Suendo (769)

Tue May 19 '09 10:12pm Re: Firefly and GridMPI Alex Granovsky (657)

Wed May 20 '09 8:55am Re^2: Firefly and GridMPI Veinardi Suendo (691)

Mon Jun 1 '09 3:59pm Re^3: Firefly and GridMPI Alex Granovsky (768)

Tue May 12 '09 ECP problem Dnitry (1504)

Tue May 12 '09 11:36pm Re: ECP problem Richard (1103)

Thu May 14 '09 11:09am Re^2: ECP problem Dnitry (1168)

Thu May 14 '09 6:22pm Re^3: ECP problem Alex Granovsky (894)

Tue May 5 '09 11:36am DLC Scan: "Severe error: singular angular variable!" Talipov Marat R. (1645)

Tue May 5 '09 8:18pm Re: DLC Scan: "Severe error: singular angular variable!" Alex Granovsky (1106)

Mon May 4 '09 10:50pm GAMESS and periodic calculation Simon (1032)

Tue May 5 '09 8:21pm Re: GAMESS and periodic calculation Alex Granovsky (871)

Thu May 7 '09 5:55pm Re^2: GAMESS and periodic calculation Simon (860)

Mon May 4 '09 9:25pm Total energies of O and S VTur (672)

Tue May 5 '09 8:36pm Re: Total energies of O and S Alexei Popov (1098)

Mon May 11 '09 10:57pm Re^2: Total energies of O and S VTur (780)

Thu May 14 '09 6:15pm Re^3: Total energies of O and S Alex Granovsky (781)

Sat May 16 '09 7:54pm Re^4: Total energies of O and S VTur (722)

Tue May 19 '09 10:15pm Re^5: Total energies of O and S Alex Granovsky (692)

Sun May 24 '09 8:28pm Re^6: Total energies of O and S VTur (683)

Mon Jun 1 '09 4:11pm Re^7: Total energies of O and S Alexei Popov (674)

Fri May 1 '09 6:46am Error in MOREAD Veinardi Suendo (2231)

Mon May 4 '09 8:59pm Re: Error in MOREAD Alex Granovsky (874)

Tue May 5 '09 4:50am Re^2: Error in MOREAD Veinardi Suendo (1649)

Thu Apr 30 '09 8:18am i have incompatibility of vectors group in transition gamessUS to Pcgames/firefly Alex Maiorov (830)

Thu Apr 30 '09 3:08pm Re: i have incompatibility of vectors group in transition gamessUS to Pcgames/firefly Alex Granovsky (727)

Thu Apr 30 '09 9:36pm Re^2: i have incompatibility of vectors group in transition gamessUS to Pcgames/firefly Alex Maiorov (793)

Mon May 4 '09 9:13pm Re^3: i have incompatibility of vectors group in transition gamessUS to Pcgames/firefly Alex Granovsky (825)

Mon Apr 27 '09 10:24pm Problem - RSURFACE without relax VTur (912)

Tue Apr 28 '09 8:29pm Re: Problem - RSURFACE without relax Alex Granovsky (893)
Wed Apr 29 '09 11:19am Re: Problem - RSURFACE without relax Fumihito Mohri (729)

Wed Apr 29 '09 8:58pm Re^2: Problem - RSURFACE without relax VTur (749)

Thu Apr 30 '09 0:15am Re^3: Problem - RSURFACE without relax Alex Granovsky (740)

Thu Apr 30 '09 2:50pm Re^4: Problem - RSURFACE without relax VTur (710)

Sun Apr 26 '09 12:26pm Output Attach of Unknown error M.G.Esfahlani (724)

Thu Apr 30 '09 10:07am Re: Output Attach of Unknown error Fumihito Mohri (641)

Sun Apr 26 '09 12:19pm Unknown error M.G.Esfahlani (666)

Sun Apr 26 '09 2:12pm Re: Unknown error Alex Granovsky (675)

Thu Apr 23 '09 4:41pm Support for Split Basis Sets with Z-Matrix? Thomas Patko (677)

Fri Apr 24 '09 8:12pm Re: Support for Split Basis Sets with Z-Matrix? Alex Granovsky (718)

Wed Apr 22 '09 4:05pm Many methods were tried! mashhadi (744)

Fri Apr 24 '09 12:04pm Re: Many methods were tried! Richard (791)

Sun Apr 19 '09 12:06pm "WTBS" Basis Set mashhadi (764)

Mon Apr 20 '09 1:43am Re: "WTBS" Basis Set Jim Kress (836)
Mon Apr 20 '09 6:53pm Re: "WTBS" Basis Set Alexei Popov (1531)

Sat Apr 18 '09 11:50am It is not possible to calculate frequency dependent polarizability. Maria (898)

Sun Apr 19 '09 9:11pm Re: It is not possible to calculate frequency dependent polarizability. Alex Granovsky (829)

Thu Apr 23 '09 11:45am Re^2: It is not possible to calculate frequency dependent polarizability. Maria (778)

Thu Apr 23 '09 4:21pm Re: It is not possible to calculate frequency dependent polarizability. Fumihito Mohri (713)

Thu Apr 23 '09 8:55pm Re^2: It is not possible to calculate frequency dependent polarizability. Maria (868)

Fri Apr 17 '09 9:20pm TDDFT use of state symmetry - GAMESS irrep numbering Jim Kress (952)

Mon Apr 20 '09 8:42am Re: TDDFT use of state symmetry - GAMESS irrep numbering Wenli Zou (728)

Mon Apr 20 '09 7:43pm Re^2: TDDFT use of state symmetry - GAMESS irrep numbering Alex Granovsky (807)

Fri Apr 17 '09 12:27pm Odd difference between RHF and UHF MULT=1 results Pedro Silva (940)

Sun Apr 19 '09 9:19pm Re: Odd difference between RHF and UHF MULT=1 results Alex Granovsky (990)

Thu Apr 16 '09 1:06am Constrained Optimization Damodaran Krishnan (905)

Fri Apr 17 '09 3:57pm Re: Constrained Optimization Richard (841)

Fri Apr 17 '09 5:56pm Re^2: Constrained Optimization Damodaran Krishnan (800)

Sun Apr 19 '09 9:23pm Re^3: Constrained Optimization Alex Granovsky (873)

Mon Apr 20 '09 7:07pm Re^4: Constrained Optimization Damodaran Krishnan (851)

Mon Apr 20 '09 7:39pm Re^5: Constrained Optimization Alex Granovsky (848)

Tue Apr 21 '09 3:30pm Re^6: Constrained Optimization Richard (841)
Tue Apr 21 '09 7:08pm Re^6: Constrained Optimization Damodaran Krishnan (1052)

Wed Apr 22 '09 8:14pm Re^7: Constrained Optimization Alex Granovsky (1369)

Wed Apr 15 '09 11:53pm Hessian Calculations Boris Petrov (1046)

Thu Apr 16 '09 2:45pm Re: Hessian Calculations Pedro Silva (1063)

Fri Apr 17 '09 4:09pm Re^2: Hessian Calculations Thomas Patko (1113)

Sun Apr 19 '09 9:26pm Re^3: Hessian Calculations Alex Granovsky (965)

Tue Apr 21 '09 9:02pm Re^4: Hessian Calculations Thomas Patko (1165)

Wed Apr 22 '09 2:05pm Re^5: Hessian Calculations Pedro Silva (1145)

Fri May 22 '09 0:49am Re^6: Hessian Calculations Kseniya (868)

Sun May 24 '09 5:59am Re^7: Hessian Calculations Alex Granovsky (890)

Sun May 24 '09 3:02pm Re^8: Hessian Calculations Kseniya (861)

Tue Apr 14 '09 0:08am Problems with 2D PES scan Lucas (1063)

Wed Apr 15 '09 7:24pm Re: Problems with 2D PES scan Alex Granovsky (1184)

Wed Apr 15 '09 8:59pm Re^2: Problems with 2D PES scan Lucas (883)

Wed Apr 15 '09 9:26pm Re^3: Problems with 2D PES scan Alex Granovsky (1528)

Sat Apr 11 '09 0:34am Some hints about DeinoMPI Maurizio Ciofalo (978)

Wed Apr 15 '09 11:26pm Re: Some hints about DeinoMPI Alex Granovsky (1086)

Wed Apr 8 '09 1:42pm Version for run under PBS Vitaliy Gorbenko (880)

Thu Apr 9 '09 10:28am Re: Version for run under PBS Solntsev Pasha (1496)

Thu Apr 9 '09 10:50pm Re^2: Version for run under PBS Vitaliy Gorbenko (1018)

Fri Apr 10 '09 8:34am Re^3: Version for run under PBS Solntsev Pasha (876)

Wed Apr 8 '09 0:27am Important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (1070)

Mon Apr 13 '09 8:03pm Re: Important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Veinardi Suendo (940)

Wed Apr 15 '09 7:34pm Re^2: Important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (815)
Sat Apr 25 '09 2:12pm Re^2: Important note on PC GAMESS/Firefly running on Core i7/Xeon 5500/Xeon 3500 (Nehalem core) processors Alex Granovsky (848)

Tue Apr 7 '09 6:44pm MPICH version full statically linked Pasquale Morvillo (935)

Tue Apr 7 '09 8:39pm Re: MPICH version full statically linked Alex Granovsky (1367)

Tue Apr 7 '09 10:03pm Re^2: MPICH version full statically linked Pasquale Morvillo (744)

Tue Apr 7 '09 3:17pm XMCQDPT2 Plato (910)

Tue Apr 7 '09 8:34pm Re: XMCQDPT2 Alex Granovsky (826)

Fri Apr 3 '09 2:21pm The 64bit PC GAMESS/Firefly? ganymede (966)

Fri Apr 3 '09 4:26pm Re: The 64bit PC GAMESS/Firefly? Pasquale Morvillo (891)

Sun Mar 29 '09 7:02pm Hessian calculation results Boris Petrov (891)

Tue Mar 31 '09 9:52pm Re: Hessian calculation results Alexei Popov (1007)
Wed Apr 15 '09 11:44pm Re: Hessian calculation results Boris Petrov (779)

Sun Apr 19 '09 9:28pm Re^2: Hessian calculation results Alex Granovsky (910)

Fri Mar 27 '09 2:06pm How replace mcqdpt calculations with, corrected xmcqdpt? Alex Maiorov (804)

Fri Mar 27 '09 2:27pm Re: How replace mcqdpt calculations with, corrected xmcqdpt? Alex Granovsky (894)

Thu Mar 26 '09 2:09am What's mean ERROR! WRONG NUMBER OF TR MODES Enrico (833)

Thu Mar 26 '09 10:11pm Re: What's mean ERROR! WRONG NUMBER OF TR MODES Alex Granovsky (1019)

Wed Mar 25 '09 11:47am ozon - S-SQUARED=0.490 and S-SQUARED=0.000? Alex Maiorov (881)

Wed Mar 25 '09 11:48am Re: ozon - S-SQUARED=0.490 and S-SQUARED=0.000? Alex Maiorov (2)
Thu Mar 26 '09 10:08pm Re^2: ozon - S-SQUARED=0.490 and S-SQUARED=0.000? Alex Granovsky (734)

Wed Mar 25 '09 3:35am my idea to create pdb file correct?, my idea ofmaking pdf file of cation or anion correct? Mahesh Bhatt (933)

Wed Mar 25 '09 4:01pm Re: my idea to create pdb file correct?, my idea ofmaking pdf file of cation or anion correct? Alex Granovsky (1060)

Tue Mar 24 '09 12:19pm how to construct cation and anion pdb files? Mahesh Bhatt (890)

Wed Mar 25 '09 0:28am Re: how to construct cation and anion pdb files? Alex Granovsky (943)

Tue Mar 24 '09 0:02am How should i make the command $BASIS GBASIS=acc-pvdz $END, to works?, Alex Maiorov (929)

Tue Mar 24 '09 10:06am Re: How should i make the command $BASIS GBASIS=acc-pvdz $END, to works?, Solntsev Pasha (1006)

Tue Mar 24 '09 1:28pm Re^2: How should i make the command $BASIS GBASIS=acc-pvdz $END, to works?, Alex Maiorov (1254)

Tue Mar 24 '09 3:10pm Re^3: How should i make the command $BASIS GBASIS=acc-pvdz $END, to works?, Alex Granovsky (950)

Mon Mar 23 '09 2:54pm Fatal error Yevhen (846)

Mon Mar 23 '09 3:24pm Re: Fatal error Alex Granovsky (773)

Mon Mar 23 '09 3:40pm Re^2: Fatal error Yevhen (830)

Mon Mar 23 '09 4:49pm Re^3: Fatal error Alex Granovsky (837)

Sun Mar 22 '09 11:46pm FiCo (Firefly Commander): new version! Pasquale Morvillo (1056)
Fri Mar 20 '09 2:04pm How to write $HeSS group in output file instead of into the punch Enrico (878)

Fri Mar 20 '09 3:14pm Re: How to write $HeSS group in output file instead of into the punch Alex Granovsky (871)

Fri Mar 20 '09 5:16pm Re^2: How to write $HeSS group in output file instead of into the punch Pasquale Morvillo (909)

Fri Mar 20 '09 5:18pm Re: How to write $HeSS group in output file instead of into the punch Pasquale Morvillo (779)

Fri Mar 20 '09 7:52pm Re^2: How to write $HeSS group in output file instead of into the punch Thomas Patko (762)

Fri Mar 20 '09 8:46pm Re^3: How to write $HeSS group in output file instead of into the punch Alex Granovsky (794)
Fri Mar 20 '09 11:55pm Re^3: How to write $HeSS group in output file instead of into the punch Pasquale Morvillo (865)

Sat Mar 21 '09 0:04am Re^4: How to write $HeSS group in output file instead of into the punch, Thomas Patko (878)

Fri Mar 20 '09 6:22pm Re: How to write $HeSS group in output file instead of into the punch Solntsev Pasha (811)

Fri Mar 20 '09 10:42am how to constructionic pdb file? Mahesh Bhatt (964)

Fri Mar 20 '09 5:46pm Re: how to constructionic pdb file? Alex Granovsky (1112)

Thu Mar 19 '09 1:26pm Error during GUGA CI calculation Veinardi Suendo (1209)

Fri Mar 20 '09 4:18pm Re: Error during GUGA CI calculation Alex Granovsky (987)

Thu Mar 19 '09 5:07am mp2 on quadcore 8GB RAM 2hdds under vista 64 Valentin Monev (856)

Fri Mar 20 '09 2:46pm Re: mp2 gradient on quadcore 8GB RAM 2hdds under vista 64 Alex Granovsky (1256)

Wed Mar 18 '09 6:52pm Some news on Firefly's documentation Alex Granovsky (977)
Wed Mar 18 '09 6:12am KDIAG related questions Veinardi Suendo (880)

Wed Mar 18 '09 6:18pm Re: KDIAG related questions Alex Granovsky (1075)

Thu Mar 19 '09 6:30am Re^2: KDIAG related questions Veinardi Suendo (886)

Tue Mar 17 '09 9:28am Question about force constants of stretch and bend M.G.Esfahlani (815)

Wed Mar 18 '09 2:39am Re: Question about force constants of stretch and bend Thomas Patko (841)

Thu Mar 19 '09 8:59am Re^2: Question about force constants of stretch and bend Alex Granovsky (944)

Tue Mar 17 '09 8:56am Defining fragments for EFP calculations. Raul Mera (1035)

Tue Mar 17 '09 1:48pm Re: Defining fragments for EFP calculations. Alex Granovsky (1587)

Wed Mar 18 '09 4:08am Re^2: Defining fragments for EFP calculations. Raul Mera (907)

Fri Mar 13 '09 10:37am datagam Solntsev Pasha (1084)

Sat Mar 21 '09 7:24am Re: datagam Veinardi Suendo (791)

Mon Mar 23 '09 3:40pm Re^2: datagam Solntsev Pasha (907)

Fri Mar 13 '09 1:47am MP2 CPHF convergence problem and fix Richard (857)

Sat Mar 14 '09 7:35pm Re: MP2 CPHF convergence problem and fix Alex Granovsky (881)
Wed Mar 18 '09 6:41pm Re: MP2 CPHF convergence problem and fix Alex Granovsky (897)
Tue Mar 24 '09 3:34pm Re: MP2 CPHF convergence problem and fix Valentin Monev (900)

Tue Mar 24 '09 11:47pm Re^2: MP2 CPHF convergence problem and fix Alex Granovsky (1605)

Thu Mar 12 '09 4:35pm Questions on $EFILED Fumihito Mohri (911)

Fri Mar 13 '09 5:05pm Re: Questions on $EFIELD Alex Granovsky (1090)

Sat Mar 14 '09 7:57am Re^2: Questions on $EFIELD Fumihito Mohri (901)

Thu Mar 12 '09 10:39am Firefly Commander: A batch job processor! Pasquale Morvillo (985)
Wed Mar 11 '09 11:18pm Using Firefly to prepare ligands for molecular docking DimitryASuplatov (1235)

Fri Mar 13 '09 2:36pm Re: Using Firefly to prepare ligands for molecular docking Fumihito Mohri (1296)
Fri Mar 13 '09 7:42pm Re: Using Firefly to prepare ligands for molecular docking Alex Granovsky (1359)

Wed Mar 11 '09 10:38am Problems with 2D PES scan Yura Vishnevskiy (1579)

Wed Mar 11 '09 10:45am Re: Problems with 2D PES scan Yura Vishnevskiy (950)

Wed Mar 11 '09 6:36pm Re^2: Problems with 2D PES scan Pedro Silva (911)

Wed Mar 11 '09 7:44pm Re^3: Problems with 2D PES scan Yura Vishnevskiy (818)

Thu Mar 12 '09 4:07am Re^4: Problems with 2D PES scan Pedro Silva (851)

Wed Mar 11 '09 4:43pm Re: Problems with 2D PES scan Alex Granovsky (828)
Fri Mar 13 '09 7:21pm Re: Problems with 2D PES scan Alex Granovsky (1209)

Fri Mar 13 '09 8:30pm Re^2: Problems with 2D PES scan Yura Vishnevskiy (739)

Sat Mar 14 '09 7:06pm Re^3: Problems with 2D PES scan Alex Granovsky (767)

Wed Mar 11 '09 1:40am pcgamess processes and threads Pasquale Morvillo (823)

Wed Mar 11 '09 12:06pm Re: pcgamess processes and threads Alex Granovsky (809)

Tue Mar 10 '09 11:48pm Troubles with running sequential jobs in Windows machines Maurizio Ciofalo (960)

Wed Mar 11 '09 11:49am Re: Troubles with running sequential jobs in Windows machines Alex Granovsky (1841)

Mon Mar 9 '09 1:08pm basis set guide! mashhadi (1081)

Mon Mar 9 '09 2:39pm Re: basis set guide! Richard (3279)

Mon Mar 9 '09 5:23pm Re^2: basis set guide! mashhadi (1088)

Sun Mar 8 '09 5:55pm Running pcgamess on skif-mgu supercluster DimitryASuplatov (918)

Mon Mar 9 '09 9:16pm Re: Running pcgamess on skif-mgu supercluster Alex Granovsky (778)

Mon Mar 9 '09 11:33pm Re^2: Running pcgamess on skif-mgu supercluster DimitryASuplatov (814)

Tue Mar 10 '09 12:41pm Re^3: Running pcgamess on skif-mgu supercluster Alex Granovsky (825)

Sun Mar 8 '09 5:21pm UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 DimitryASuplatov (1620)

Sun Mar 8 '09 6:00pm Re: UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 Richard (1012)
Sun Mar 8 '09 8:19pm Re: UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 Pasquale Morvillo (898)

Sun Mar 8 '09 10:42pm Re^2: UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 DimitryASuplatov (974)

Mon Mar 9 '09 10:24am Re^3: UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 Pasquale Morvillo (1026)
Mon Mar 9 '09 9:14pm Re^3: UNKNOWN CONNECTION ATOM= ON ZMAT CARD 4 Alex Granovsky (883)

Thu Mar 5 '09 3:27pm SAP (SAAP) and oscillator strength relationship Veinardi Suendo (895)

Thu Mar 5 '09 8:23pm Re: SAP (SAAP) and oscillator strength relationship Alex Granovsky (939)

Thu Mar 5 '09 3:16pm RUNTYP=RAMAN function in recent Firefly Veinardi Suendo (938)

Sat Mar 7 '09 8:29am Re: RUNTYP=RAMAN function in recent Firefly Alex Granovsky (1096)

Wed Mar 4 '09 2:44pm Following excited states in a 1D-scan. Pedro Silva (976)

Wed Mar 4 '09 11:10pm Re: Following excited states in a 1D-scan. Alex Granovsky (1065)

Wed Mar 4 '09 11:53am Temperature in Geometry Optimization task Peter (883)

Wed Mar 4 '09 2:32pm Re: Temperature in Geometry Optimization task Pedro Silva (1156)

Wed Mar 4 '09 1:03am Lanthanide (Tm/Sm) ECP problem Mike (1400)

Wed Mar 4 '09 10:40pm Re: Lanthanide (Tm/Sm) ECP problem Alex Granovsky (952)

Tue Mar 3 '09 9:02am Geometry of the singlet-triplet MECP Talipov Marat R. (882)

Sat Mar 7 '09 9:34am Re: Geometry of the singlet-triplet MECP Alex Granovsky (914)

Mon Mar 2 '09 10:56pm Firefly on ubuntu 64 and openmpi jaber jahannbin Sardroodi (1165)

Tue Mar 3 '09 10:22pm Re: Firefly on ubuntu 64 and openmpi Alex Granovsky (2028)

Sat Feb 28 '09 10:45am How to extract transition life time from TDDFT calculation Veinardi Suendo (875)

Sun Mar 1 '09 1:59pm Re: How to extract transition life time from TDDFT calculation sanya (903)

Mon Mar 2 '09 5:54am Re^2: How to extract transition life time from TDDFT calculation Veinardi Suendo (995)
Tue Mar 3 '09 3:33am Re^2: How to extract transition life time from TDDFT calculation sanya (837)

Tue Feb 24 '09 6:29am Firefly version 7.1.F Alex Granovsky (986)
Mon Feb 16 '09 3:48pm Double and Quad core Xeon mixed prarallel runs troubles Amedeo (905)

Tue Feb 17 '09 11:02pm Re: Double and Quad core Xeon mixed prarallel runs troubles Alex Granovsky (1465)

Sat Feb 21 '09 12:54pm Re^2: Double and Quad core Xeon mixed prarallel runs troubles Amedeo (776)

Sun Feb 15 '09 10:46am HOMO and LUMO mashhadi (976)

Mon Feb 16 '09 10:36am Re: HOMO and LUMO Solntsev Pasha (1800)
Tue Feb 17 '09 2:13pm Re: HOMO and LUMO Pasquale Morvillo (911)

Sun Feb 15 '09 8:59am No title! mashhadi (823)

Sun Feb 15 '09 4:04pm Re: No title! Alex Granovsky (825)

Sat Feb 14 '09 2:00pm Building OpenMPI 1.2.8 under CentOS 64-bit with Intel Compiler Suite 11.0.074 for pcg71e Veinardi Suendo (1573)

Wed Feb 18 '09 0:46am Re: Building OpenMPI 1.2.8 under CentOS 64-bit with Intel Compiler Suite 11.0.074 for pcg71e Alex Granovsky (1169)

Fri Feb 13 '09 7:59pm Input with LANL2DZ ECP does not work: Vyacheslav (1964)

Sat Feb 14 '09 2:09am Re: Input with LANL2DZ ECP does not work: sanya (853)

Mon Feb 16 '09 5:07pm Re^2: Input with LANL2DZ ECP does not work: Vyacheslav (887)

Tue Feb 17 '09 2:03am Re^3: Input with LANL2DZ ECP does not work: Richard (886)

Tue Feb 17 '09 11:53am Re^4: Input with LANL2DZ ECP does not work: Vyacheslav (859)

Tue Feb 17 '09 5:58pm Re^5: Input with LANL2DZ ECP does not work: Vyacheslav (992)

Thu Feb 19 '09 5:51am Re^6: Input with LANL2DZ ECP does not work: Alex Granovsky (1349)

Thu Feb 19 '09 9:54am Re^7: Input with LANL2DZ ECP does not work: Vyacheslav (784)

Fri Feb 13 '09 1:21pm NOT ENOUGH MEMORY FOR INTEGRAL GROUP BUFFER Yevhen (881)

Fri Feb 13 '09 3:54pm Re: NOT ENOUGH MEMORY FOR INTEGRAL GROUP BUFFER Alex Granovsky (989)

Mon Feb 16 '09 9:57am Re^2: NOT ENOUGH MEMORY FOR INTEGRAL GROUP BUFFER Yevhen (839)

Thu Feb 19 '09 6:01am Re^3: NOT ENOUGH MEMORY FOR INTEGRAL GROUP BUFFER Alex Granovsky (961)

Thu Feb 12 '09 4:13pm PES problems! Alexei (935)

Thu Feb 12 '09 10:36pm Re: PES problems! Alex Granovsky (1563)

Wed Feb 11 '09 12:37pm Running parallel pcgamess/firefly using lam/mpi on NIS cluster jaber jahannbin Sardroodi (859)

Thu Feb 12 '09 9:09pm Re: Running parallel pcgamess/firefly using lam/mpi on NIS cluster Alex Granovsky (913)
Thu Feb 12 '09 9:55pm Re: Running parallel pcgamess/firefly using lam/mpi on NIS cluster Alex Granovsky (857)

Tue Feb 10 '09 1:14pm Error running pcg71e in OpenSUSE 11.0 x64 Veinardi Suendo (1121)

Tue Feb 10 '09 2:39pm Re: Error running pcg71e in OpenSUSE 11.0 x64 Alex Granovsky (937)

Wed Feb 11 '09 6:04am Re^2: Error running pcg71e in OpenSUSE 11.0 x64 Veinardi Suendo (811)
Wed Feb 11 '09 10:37am Re^2: Error running pcg71e in OpenSUSE 11.0 x64 Veinardi Suendo (877)

Thu Feb 12 '09 1:43pm Re^3: Error running pcg71e in OpenSUSE 11.0 x64 Alex Granovsky (758)
Thu Feb 12 '09 4:35pm Re^3: Error running pcg71e in OpenSUSE 11.0 x64 Alex Granovsky (872)

Fri Feb 13 '09 6:55am Re^4: Error running pcg71e in OpenSUSE 11.0 x64 Veinardi Suendo (982)

Tue Feb 3 '09 2:27pm How fast/slow is XMCQDPT? Pedro Silva (894)

Tue Feb 3 '09 3:29pm Re: How fast/slow is XMCQDPT? Alex Granovsky (885)

Wed Feb 4 '09 0:18am Re^2: How fast/slow is XMCQDPT? sanya (818)

Sun Feb 8 '09 1:36pm Re^3: How fast/slow is XMCQDPT? Alex Granovsky (816)

Sun Feb 8 '09 5:38pm Re^4: How fast/slow is XMCQDPT? sanya (938)

Tue Feb 3 '09 6:28am MM/QM in Firefly Raul Mera (964)

Sun Feb 8 '09 12:24pm Re: MM/QM in Firefly Alex Granovsky (846)

Sun Feb 8 '09 6:47pm Re^2: MM/QM in Firefly Raul Mera (909)

Tue Feb 10 '09 4:40pm Re: MM/QM in Firefly Jim Kress (911)

Tue Feb 10 '09 6:50pm Re^2: MM/QM in Firefly Raul Mera (800)

Tue Feb 10 '09 10:34pm , , Re^3: MM/QM in Firefly Jim Kress (790)

Tue Feb 10 '09 11:09pm Re: , , , Re^3: MM/QM in Firefly Raul Mera (790)

Thu Feb 12 '09 4:22am Re^2: , , , Re^3: MM/QM in Firefly Jim Kress (866)

Thu Feb 12 '09 11:49pm Re^3: , , , Re^3: MM/QM in Firefly Raul Mera (893)
Thu Feb 19 '09 6:24am Re^3: , , , Re^3: MM/QM in Firefly Raul Mera (876)

Thu Feb 19 '09 10:37pm Re^4: , , , Re^3: MM/QM in Firefly Jim Kress (1615)

Fri Feb 20 '09 0:50am Re^5: , , , Re^3: MM/QM in Firefly Raul Mera (950)

Fri Feb 20 '09 8:30pm Re^6: , , , Re^3: MM/QM in Firefly Jim Kress (911)

Tue Feb 3 '09 6:22am Percent Contributions of SAP and OSC STR? Mike (1238)

Sun Feb 8 '09 2:00pm Re: Percent Contributions of SAP and OSC STR? Alex Granovsky (1619)

Mon Feb 2 '09 10:58am Firefly & Q9660 CPU Andrey Safonov (2389)

Mon Feb 2 '09 9:53pm Re: Firefly & Q9660 CPU Alex Granovsky (5038)
Tue Feb 24 '09 6:31am Re: Firefly & Q9660 CPU Alex Granovsky (1798)

Sun Feb 1 '09 5:04am new functionals+dispersion correction Jonas Baltrusaitis (1031)

Sun Feb 1 '09 4:58pm Re: new functionals+dispersion correction Alexei Popov (1372)
Sun Feb 8 '09 2:35pm Re: new functionals+dispersion correction Alex Granovsky (970)

Sat Jan 31 '09 12:56pm SCF DOES NOT CONVERGE AT VIB0 POINT mashhadi (2918)

Sun Feb 1 '09 4:47am Re: SCF DOES NOT CONVERGE AT VIB0 POINT Fumihito Mohri (1202)

Fri Jan 30 '09 1:49pm charge transfer Mahesh Bhatt (1012)

Mon Feb 2 '09 9:30pm Re: charge transfer Alex Granovsky (944)

Thu Jan 29 '09 4:46pm Interpretation of spin-orbit coupling constants Fumihito Mohri (907)

Mon Feb 2 '09 9:18pm Re: Interpretation of spin-orbit coupling constants Alex Granovsky (910)

Wed Feb 4 '09 4:23pm Re^2: Interpretation of spin-orbit coupling constants Fumihito Mohri (880)

Wed Feb 4 '09 9:34pm Re^3: Interpretation of spin-orbit coupling constants sanya (859)

Sat Feb 7 '09 6:40am Re^4: Interpretation of spin-orbit coupling constants Fumihito Mohri (857)

Sun Feb 8 '09 8:38pm Re^5: Interpretation of spin-orbit coupling constants sanya (869)

Wed Feb 11 '09 4:59pm Re^6: Interpretation of spin-orbit coupling constants Fumihito Mohri (799)

Sun Feb 8 '09 4:43pm Re^3: Interpretation of spin-orbit coupling constants Alex Granovsky (848)

Wed Feb 11 '09 4:51pm Re^4: Interpretation of spin-orbit coupling constants Fumihito Mohri (757)

Wed Jan 28 '09 9:19pm divergence gemetrical optimization of tetracene jaber jahannbin Sardroodi (825)

Mon Feb 2 '09 9:06pm Re: divergence gemetrical optimization of tetracene Alex Granovsky (796)
Tue Feb 3 '09 8:22pm Re: divergence gemetrical optimization of tetracene jaber jahannbin Sardroodi (736)

Wed Feb 4 '09 1:57pm Re^2: divergence gemetrical optimization of tetracene Pedro Silva (813)
Sun Feb 8 '09 2:53pm Re^2: divergence gemetrical optimization of tetracene Alex Granovsky (999)

Mon Jan 26 '09 5:40pm documentation for ISC Vyacheslav (1103)

Tue Jan 27 '09 2:03pm Re: documentation for ISC Alex Granovsky (1274)

Tue Jan 27 '09 6:57pm Re^2: documentation for ISC Vyacheslav (968)

Mon Jan 26 '09 2:48pm PES scans in Firefly 7.1.E vs. 7.0 Pedro Silva (821)

Tue Jan 27 '09 12:54pm Re: PES scans in Firefly 7.1.E vs. 7.0 Alex Granovsky (874)

Tue Jan 27 '09 1:29pm Re^2: PES scans in Firefly 7.1.E vs. 7.0 Pedro Silva (902)

Sat Jan 24 '09 9:16pm CCSD(T) Optimization Jamshid Najafpour (1102)

Sun Jan 25 '09 7:20pm Re: CCSD(T) Optimization Thomas Patko (1474)

Sun Aug 30 '15 8:29pm Re^2: CCSD(T) Optimization shanthi (44)

Tue Sep 1 '15 0:31am Re^3: CCSD(T) Optimization Alex Granovsky (49)

Fri Jan 23 '09 6:25pm Up to date Firefly documentations Veinardi Suendo (946)

Sat Jan 24 '09 9:23pm Re: Up to date Firefly documentations Pedro Silva (989)

Tue Jan 27 '09 2:01pm Re^2: Up to date Firefly documentations sanya (921)
Wed Jan 28 '09 5:49am Re^2: Up to date Firefly documentations Veinardi Suendo (929)
Thu Jan 29 '09 7:24am Re^2: Up to date Firefly documentations Raul Mera (846)

Thu Jan 29 '09 1:51pm Re^3: Up to date Firefly documentations Alex Granovsky (885)

Sun Mar 1 '09 11:36am Re^2: Up to date Firefly documentations Alex Granovsky (904)

Fri Jan 23 '09 4:49pm Unrestricted versus RESTRICTED open shell calc.: generating graphic orbitals using GABEDIT arvey s. oliveros (2469)

Tue Jan 27 '09 1:13pm Re: Unrestricted versus RESTRICTED open shell calc.: generating graphic orbitals using GABEDIT Alex Granovsky (1163)

Tue Jan 27 '09 3:19pm Re^2: Unrestricted versus RESTRICTED open shell calc.: generating graphic orbitals using GABEDIT Alex Granovsky (1041)

Thu Feb 5 '09 10:18am Re^3: Unrestricted versus RESTRICTED open shell calc.: generating graphic orbitals using GABEDIT arvey s. oliveros (1422)

Thu Jan 22 '09 8:32pm Firefly v. 7.1.E Alex Granovsky (919)
Thu Jan 22 '09 7:57am 64 bit version of Firefly Veinardi Suendo (869)

Thu Jan 22 '09 5:38pm Re: 64 bit version of Firefly Alex Granovsky (1612)

Tue Jan 20 '09 11:21pm PC GAMESS 7.1E build 5190 misidentifies the OS z.entropic (1004)

Wed Jan 21 '09 3:53pm Re: PC GAMESS 7.1E build 5190 misidentifies the OS Thomas Patko (805)

Thu Jan 22 '09 4:28pm Re^2: PC GAMESS 7.1E build 5190 misidentifies the OS Alex Granovsky (877)

Fri Jan 23 '09 6:52pm Re^3: PC GAMESS 7.1E build 5190 misidentifies the OS z.entropic (796)

Fri Jan 16 '09 4:32pm Problems with Input Structures? Thomas Patko (2191)

Fri Jan 16 '09 8:28pm Re: Problems with Input Structures? Alex Granovsky (1119)
Fri Jan 16 '09 11:24pm Re: Problems with Input Structures? Alex Granovsky (1039)

Sun Jan 18 '09 4:04pm Re^2: Problems with Input Structures? Thomas Patko (954)

Fri Jan 16 '09 2:02am how big can firefly go? Richard (887)

Fri Jan 16 '09 2:17pm Re: how big can firefly go? Alex Granovsky (915)

Thu Jan 15 '09 4:40pm , Intermolecular effects on electron density Miro Moman (837)

Fri Jan 16 '09 0:20am Re: , Intermolecular effects on electron density sanya (803)

Fri Jan 16 '09 1:03am Re^2: , Intermolecular effects on electron density Miro Moman (858)

Fri Jan 16 '09 1:45pm Re^3: , Intermolecular effects on electron density Miro Moman (744)

Fri Jan 16 '09 5:53pm Re^4: , Intermolecular effects on electron density sanya (840)

Fri Jan 16 '09 6:40pm Re^5: , Intermolecular effects on electron density Miro Moman (909)
Fri Jan 16 '09 6:49pm Re^5: , Intermolecular effects on electron density Alex Granovsky (942)

Fri Jan 16 '09 4:17pm Re^3: , Intermolecular effects on electron density Slawomir Janicki (748)

Fri Jan 16 '09 6:44pm Re^4: , Intermolecular effects on electron density Miro Moman (847)

Sat Jan 17 '09 3:52am Re^5: , Intermolecular effects on electron density Thomas Patko (779)

Sat Jan 17 '09 12:47pm Re^6: , Intermolecular effects on electron density Miro Moman (889)

Sat Jan 17 '09 5:45pm Re^7: , Intermolecular effects on electron density sanya (826)
Sat Jan 17 '09 7:46pm Re^7: , Intermolecular effects on electron density Slawomir Janicki (847)

Sat Jan 17 '09 12:58pm Re^6: , Intermolecular effects on electron density Miro Moman (764)

Thu Jan 15 '09 5:03am optimal methodology for the calculation of UV spectra of aromatics z.entropic (869)

Fri Jan 16 '09 0:34am Re: optimal methodology for the calculation of UV spectra of aromatics sanya (927)

Mon Jan 19 '09 9:40pm Re^2: optimal methodology for the calculation of UV spectra of aromatics z.entropic (999)

Tue Jan 13 '09 8:51am NVIDIA CUDA implementation on Firefly Veinardi Suendo (1114)

Tue Jan 13 '09 10:07am Re: NVIDIA CUDA implementation on Firefly Alex Granovsky (996)

Thu Jan 8 '09 3:40pm Einstein coefficients, cross sections, f values, dipole moments, and all that Solntsev Pasha (879)

Thu Jan 8 '09 4:26pm Re: Einstein coefficients, cross sections, f values, dipole moments, and all that sanya (877)

Tue Jan 6 '09 4:25pm Firefly on Intel Core 2 Quard Yevhen (959)

Thu Jan 8 '09 6:03pm Re: Firefly on Intel Core 2 Quard Alex Granovsky (902)
Tue Jan 13 '09 8:57am Re: Firefly on Intel Core 2 Quard Veinardi Suendo (1001)

Tue Jan 13 '09 10:03am Re^2: Firefly on Intel Core 2 Quard Alex Granovsky (877)
Wed Jan 28 '09 8:26pm Re^2: Firefly on Intel Core 2 Quard Alex Granovsky (774)

Mon Jan 5 '09 4:17pm Firefly, mpich and OpenIB Jim Kress (805)

Tue Jan 6 '09 4:35am Re: Firefly, mpich and OpenIB Jonas Baltrusaitis (787)

Tue Jan 6 '09 6:24pm Re^2: Firefly, mpich and OpenIB Jim Kress (856)

Wed Jan 7 '09 6:04pm Re^3: Firefly, mpich and OpenIB Alex Granovsky (862)

Wed Jan 7 '09 6:07pm Re: Firefly, mpich and OpenIB Alex Granovsky (844)

Mon Jan 5 '09 3:42am PBS/Torque parallel Jonas Baltrusaitis (863)

Mon Jan 5 '09 2:42pm Re: PBS/Torque parallel Alex Granovsky (818)

Tue Jan 6 '09 4:34am Re^2: PBS/Torque parallel Jonas Baltrusaitis (797)

Tue Jan 6 '09 9:58pm Re^3: PBS/Torque parallel Jim Kress (871)
Wed Jan 7 '09 6:14pm Re^3: PBS/Torque parallel Alex Granovsky (811)

Sun Jan 4 '09 11:19pm Crystal modeling Ned Lieb (1162)

Mon Jan 5 '09 1:41am Re: Crystal modeling Ned Lieb (955)

Mon Jan 5 '09 5:09am Re^2: Crystal modeling Ned Lieb (894)

Mon Jan 5 '09 4:36pm Re^3: Crystal modeling Jim Kress (861)
Fri Jan 9 '09 2:17am Re^3: Crystal modeling Andrei V Scherbinin (897)

Sat Jan 3 '09 8:24pm Why I can not set symmetry in equilibrium geometry? jaber jahannbin Sardroodi (836)

Mon Jan 5 '09 3:13pm Re: Why I can not set symmetry in equilibrium geometry? Alex Granovsky (944)

Fri Jan 2 '09 5:10pm Derivative (vibronic) coupling calculation Yubing.Si (799)

Mon Jan 5 '09 1:49pm Re: Derivative (vibronic) coupling calculation Alex Granovsky (936)

Thu Jan 1 '09 5:12pm pcgamess multi nodes run and SGE LaoTsao (879)

Mon Jan 5 '09 2:19pm Re: pcgamess multi nodes run and SGE Alex Granovsky (841)

Wed Dec 31 '08 5:18am problem with processor share Jonas Baltrusaitis (775)

Thu Jan 1 '09 4:15pm Re: problem with processor share Alex Granovsky (877)

Mon Dec 29 '08 3:03am MP2, CCSD(T) unrestricted optimization+frequencies Jonas Baltrusaitis (842)

Tue Dec 30 '08 4:55am Re: MP2, CCSD(T) unrestricted optimization+frequencies sanya (858)

Wed Dec 31 '08 2:35am Re^2: MP2, CCSD(T) unrestricted optimization+frequencies Jonas Baltrusaitis (911)

Thu Jan 1 '09 4:29pm Re^3: MP2, CCSD(T) unrestricted optimization+frequencies Alex Granovsky (855)

Sat Dec 27 '08 5:09pm New questions on spin-orbit coupling constant Fumihito Mohri (1210)

Thu Jan 1 '09 5:47pm Re: New questions on spin-orbit coupling constant Alex Granovsky (918)

Fri Jan 2 '09 1:39pm Re^2: New questions on spin-orbit coupling constant Pedro Silva (878)

Sun Jan 4 '09 3:44pm Re^3: New questions on spin-orbit coupling constant Fumihito Mohri (785)

Tue Jan 6 '09 2:12am Re^4: New questions on spin-orbit coupling constant Andrei V Scherbinin (842)

Tue Jan 6 '09 5:36pm Re^5: New questions on spin-orbit coupling constant Fumihito Mohri (788)

Wed Jan 7 '09 0:31am Re^6: New questions on spin-orbit coupling constant Alex Granovsky (952)

Sun Jan 4 '09 3:50pm Re^2: New questions on spin-orbit coupling constant Fumihito Mohri (803)

Thu Jan 1 '09 9:03pm Re: New questions on spin-orbit coupling constant sanya (737)

Sun Jan 4 '09 3:53pm Re^2: New questions on spin-orbit coupling constant Fumihito Mohri (869)

Thu Dec 25 '08 11:32am inputfile and tddft Solntsev Pasha (959)

Tue Dec 30 '08 4:42am Re: inputfile and tddft sanya (849)

Tue Dec 30 '08 10:30am Re^2: inputfile and tddft Solntsev Pasha (806)
Tue Dec 30 '08 12:26pm Re^2: inputfile and tddft Solntsev Pasha (835)

Tue Dec 30 '08 4:25pm Re^3: inputfile and tddft sanya (918)

Thu Jan 8 '09 4:28pm Re^4: inputfile and tddft sanya (894)

Thu Jan 1 '09 5:08pm Re: inputfile and tddft Alex Granovsky (1120)

Wed Dec 24 '08 11:44am Firefly MPICH version statically linked: performance degradation using multiple nodes. Pasquale Morvillo (979)

Thu Dec 25 '08 5:42pm Re: Firefly MPICH version statically linked: performance degradation using multiple nodes. Thomas Patko (825)

Thu Dec 25 '08 7:56pm Re^2: Firefly MPICH version statically linked: performance degradation using multiple nodes. Pasquale Morvillo (878)

Thu Jan 1 '09 5:28pm Re: Firefly MPICH version statically linked: performance degradation using multiple nodes. Alex Granovsky (805)

Mon Jan 5 '09 2:35pm Re^2: Firefly MPICH version statically linked: performance degradation using multiple nodes. Alex Granovsky (1272)
Thu Jan 15 '09 5:10pm Re^2: Firefly MPICH version statically linked: performance degradation using multiple nodes. Pasquale Morvillo (766)

Fri Jan 16 '09 2:31pm Re^3: Firefly MPICH version statically linked: performance degradation using multiple nodes. Alex Granovsky (746)

Fri Jan 16 '09 3:42pm Re^4: "ifconfig -a" output on nodes running firefly with P2P on Pasquale Morvillo (865)

Fri Jan 16 '09 4:25pm Re^5: "ifconfig -a" output on nodes running firefly with P2P on Alex Granovsky (829)

Fri Jan 16 '09 4:29pm Re^6: "ifconfig -a" output on nodes running firefly with P2P on Pasquale Morvillo (779)

Fri Jan 16 '09 4:41pm Re^7: "ifconfig -a" output on nodes running firefly with P2P on Alex Granovsky (928)

Mon Jan 19 '09 3:45pm Re^8: "ifconfig -a" output on nodes running firefly with P2P on Pasquale Morvillo (741)

Thu Jan 22 '09 4:39pm Re^9: "ifconfig -a" output on nodes running firefly with P2P on Alex Granovsky (836)
Sat Jan 24 '09 0:03am Re^9: "ifconfig -a" output on nodes running firefly with P2P on Pasquale Morvillo (1050)
Tue Feb 3 '09 4:12pm Re^9: "ifconfig -a" output on nodes running firefly with P2P on Pasquale Morvillo (924)
Sat Feb 7 '09 10:11pm Re^9: "ifconfig -a" output on nodes running firefly with P2P on Alex Granovsky (762)
Mon Feb 9 '09 10:48am Re^9: "ifconfig -a" output on nodes running firefly with P2P on Pasquale Morvillo (813)

Mon Jan 19 '09 3:49pm Re^2: Firefly MPICH version statically linked: performance degradation using multiple nodes. Pasquale Morvillo (750)

Thu Jan 22 '09 4:55pm Re^3: Firefly MPICH version statically linked: performance degradation using multiple nodes. Alex Granovsky (810)

Sun Dec 21 '08 10:46am optimize geometry structure mashhadi (947)

Sun Dec 21 '08 11:42am Re: optimize geometry structure Pasquale Morvillo (902)

Sat Dec 20 '08 12:21pm openmpi & pc-gamess Francois (1444)

Sat Dec 20 '08 1:15pm Re: openmpi & pc-gamess Pasquale Morvillo (1060)
Mon Dec 22 '08 1:38pm Re: openmpi & pc-gamess Alex Granovsky (1410)

Fri Dec 19 '08 6:35pm PC GAMESS/Firefly Ubuntu 8.10 parallel execution issues Ilya G. Ryabinkin (1336)

Sat Dec 20 '08 9:35am Re: PC GAMESS/Firefly Ubuntu 8.10 parallel execution issues Pasquale Morvillo (978)
Mon Dec 22 '08 10:18am Re: PC GAMESS/Firefly Ubuntu 8.10 parallel execution issues Alex Granovsky (1109)

Fri Dec 19 '08 11:50am Effective use of 6 HDDs on 8-cores Xeon with RAM more than 2Gb Vyacheslav (916)

Fri Dec 19 '08 12:24pm Re: Effective use of 6 HDDs on 8-cores Xeon with RAM more than 2Gb Vyacheslav (783)

Fri Dec 19 '08 4:15pm Re^2: Effective use of 6 HDDs on 8-cores Xeon with RAM more than 2Gb Alex Granovsky (888)

Fri Dec 19 '08 4:12pm Re: Effective use of 6 HDDs on 8-cores Xeon with RAM more than 2Gb Alex Granovsky (1078)

Fri Dec 19 '08 7:17pm Re^2: Effective use of 6 HDDs on 8-cores Xeon with RAM more than 2Gb Vyacheslav (811)

Mon Dec 22 '08 10:07am Re^3: Effective use of 6 HDDs on 8-cores Xeon with RAM more than 2Gb Alex Granovsky (915)

Thu Dec 18 '08 0:58am EFP sanya (1069)

Sun Dec 21 '08 0:48am EFP sanya (1016)

Wed Dec 24 '08 9:36pm Re: EFP Alex Granovsky (933)

Wed Dec 24 '08 9:35pm Re: EFP Alex Granovsky (975)

Thu Dec 25 '08 4:01am Re^2: EFP sanya (960)

Wed Dec 17 '08 3:26pm A new developpement version of Gabedit Abdul-Rahman Allouche (967)
Tue Dec 16 '08 7:48pm XMCQDPT presentation and documentation Alex Granovsky (914)
Mon Dec 15 '08 10:32pm Binding Energies for Receptor Ligand Systems Thomas Patko (723)

Tue Dec 16 '08 5:14pm Re: Binding Energies for Receptor Ligand Systems Thomas Patko (739)

Wed Dec 17 '08 1:30am Re^2: Binding Energies for Receptor Ligand Systems Thomas Patko (809)

Wed Dec 17 '08 10:16am Re^3: Binding Energies for Receptor Ligand Systems Solntsev Pasha (807)

Wed Dec 17 '08 4:55pm Re^4: Binding Energies for Receptor Ligand Systems Thomas Patko (997)

Thu Dec 18 '08 4:10pm Re^5: Binding Energies for Receptor Ligand Systems Solntsev Pasha (891)

Thu Dec 18 '08 7:15pm Re^6: Binding Energies for Receptor Ligand Systems Thomas Patko (773)

Fri Dec 19 '08 5:10pm Re^7: Binding Energies for Receptor Ligand Systems Alex Granovsky (808)

Fri Dec 19 '08 4:53pm Re^3: Binding Energies for Receptor Ligand Systems Alex Granovsky (758)

Fri Dec 19 '08 4:41pm Re^2: Binding Energies for Receptor Ligand Systems Alex Granovsky (865)

Fri Dec 19 '08 4:28pm Re: Binding Energies for Receptor Ligand Systems Alex Granovsky (880)

Sun Dec 21 '08 5:32am Re^2: Binding Energies for Receptor Ligand Systems Thomas Patko (826)

Mon Dec 15 '08 9:13pm Can Firefly provide analytical or numerical gradient for MCSCF,MCQDPT and XMCQDPT? ganymede (862)

Tue Dec 16 '08 7:05pm Re: Can Firefly provide analytical or numerical gradient for MCSCF,MCQDPT and XMCQDPT? Alex Granovsky (1035)

Sun Dec 14 '08 4:54pm NBO Thomas Patko (937)

Tue Dec 16 '08 7:13pm Re: NBO Alex Granovsky (834)

Tue Dec 16 '08 9:50pm Re^2: NBO Thomas Patko (838)

Fri Dec 19 '08 5:12pm Re^3: NBO Alex Granovsky (834)

Sun Dec 14 '08 3:38pm Appropriate geometry data to calculation of spin-orbit coupling constant Fumihito Mohri (858)

Sun Dec 14 '08 11:31pm Re: Appropriate geometry data to calculation of spin-orbit coupling constant sanya (937)

Mon Dec 15 '08 5:49pm Re^2: Appropriate geometry data to calculation of spin-orbit coupling constant Fumihito Mohri (964)

Tue Dec 16 '08 0:00am Re^3: Appropriate geometry data to calculation of spin-orbit coupling constant sanya (1073)

Mon Dec 15 '08 2:25pm Re: Appropriate geometry data to calculation of spin-orbit coupling constant Pedro Silva (1177)

Mon Dec 15 '08 5:54pm Re^2: Appropriate geometry data to calculation of spin-orbit coupling constant Fumihito Mohri (920)

Tue Dec 16 '08 1:51pm Re^3: Appropriate geometry data to calculation of spin-orbit coupling constant Pedro Silva (1256)

Tue Dec 16 '08 4:15pm Re^4: Appropriate geometry data to calculation of spin-orbit coupling constant Fumihito Mohri (846)

Tue Dec 16 '08 7:20pm Re^3: Appropriate geometry data to calculation of spin-orbit coupling constant Alex Granovsky (874)

Tue Dec 16 '08 7:38pm Re^2: Appropriate geometry data to calculation of spin-orbit coupling constant Alex Granovsky (981)
Wed Dec 17 '08 10:14am Re^2: Appropriate geometry data to calculation of spin-orbit coupling constant Yubing.Si (871)

Wed Dec 17 '08 2:58pm Re^3: Appropriate geometry data to calculation of spin-orbit coupling constant Pedro Silva (988)

Fri Dec 12 '08 5:13pm memory (?) problems while calculating hessian Ernst Horkel (1002)

Sat Dec 13 '08 6:44pm Re: memory (?) problems while calculating hessian Alex Granovsky (911)

Fri Feb 13 '09 4:17pm Re^2: memory (?) problems while calculating hessian Ernst Horkel (933)

Wed Dec 10 '08 7:02am Running on all four processors Boris Petrov (1077)

Wed Dec 10 '08 2:27pm Re: Running on all four processors Alex Granovsky (1097)

Thu Dec 11 '08 2:45am Re^2: Running on all four processors Boris Petrov (848)

Tue Dec 9 '08 0:34am Using multiple basis sets Martin (956)

Tue Dec 9 '08 2:01am Re: Using multiple basis sets sanya (937)

Tue Dec 9 '08 4:53pm Re^2: Using multiple basis sets Martin (1023)

Tue Dec 9 '08 10:26pm Re^3: Using multiple basis sets sanya (818)
Sat Dec 13 '08 6:59pm Re^3: Using multiple basis sets Alex Granovsky (1506)

Mon Dec 8 '08 10:44am BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! James Phil (979)

Sat Dec 13 '08 10:11pm Re: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! Alex Granovsky (905)

Sun Dec 14 '08 9:20am Re^2: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! James Phil (1060)

Tue Dec 16 '08 7:45pm Re^3: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! Alex Granovsky (885)

Fri Dec 19 '08 11:08am Re^4: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! James Phil (821)

Sun Dec 21 '08 6:57pm Re^5: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! Slawomir Janicki (905)
Mon Dec 22 '08 3:32pm Re^5: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! sanya (909)

Mon Dec 22 '08 9:03pm Re^6: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! Slawomir Janicki (1134)

Wed Dec 24 '08 9:39pm Re^7: BOND DISSOCIATION ENERGY in PCGAMESS - HELP!!! Alex Granovsky (872)

Sat Dec 6 '08 7:35am Ammonium Chloride Calculation Problem Boris Petrov (912)

Sat Dec 6 '08 1:22pm Re: Ammonium Chloride Calculation Problem Pedro Silva (864)

Sun Dec 7 '08 2:37am Re^2: Ammonium Chloride Calculation Problem Boris Petrov (938)

Sat Dec 6 '08 0:55am Geometry Optimization of an Excite State Jaden Curtis (1060)

Sat Dec 6 '08 2:35am Re: Geometry Optimization of an Excite State Andrei V Scherbinin (1130)

Sat Dec 6 '08 3:45am Re^2: Geometry Optimization of an Excite State Jaden Curtis (968)

Sat Dec 6 '08 9:29pm Re^3: Geometry Optimization of an Excite State Alex Granovsky (1109)

Mon Dec 8 '08 7:36pm Re^4: Geometry Optimization of an Excite State Jaden Curtis (960)

Mon Dec 8 '08 10:04pm Re^5: Geometry Optimization of an Excite State Pedro Silva (962)
Sat Dec 13 '08 7:02pm Re^5: Geometry Optimization of an Excite State Alex Granovsky (1106)

Wed Dec 3 '08 4:55pm Problem with memory, script or pcgamess !? Solntsev Pasha (1047)

Sat Dec 6 '08 9:27pm Re: Problem with memory, script or pcgamess !? Alex Granovsky (915)

Wed Dec 3 '08 1:22am orbital geometry Alex (891)

Thu Dec 4 '08 9:43pm Re: orbital geometry Alex Granovsky (800)

Fri Dec 5 '08 10:05pm orbital geometry Alex (940)

Sat Dec 6 '08 9:35pm Re: orbital geometry Alex Granovsky (886)

Mon Dec 1 '08 3:36pm I can't correct this error mashhadi (2146)

Mon Dec 1 '08 5:42pm Re: I can't correct this error Fumihito Mohri (985)

Tue Dec 2 '08 9:59am Re^2: I can't correct this error mashhadi (1008)

Tue Dec 2 '08 4:03pm Re^3: I can't correct this error Pedro Silva (921)
Tue Dec 2 '08 5:50pm Re^3: I can't correct this error Alex Granovsky (1026)

Mon Dec 1 '08 12:50pm For help: Memory control of TDDFT calculation Yongle Li (953)

Mon Dec 1 '08 3:26pm Re: For help: Memory control of TDDFT calculation Pasquale (937)

Mon Dec 1 '08 12:42pm TDDFT: How to control memory in TDDFT calculation Yongle Li (938)

Mon Dec 1 '08 3:27pm Re: TDDFT: How to control memory in TDDFT calculation Pasquale (852)

Sun Nov 30 '08 11:44am error report mashhadi (806)

Sun Nov 30 '08 4:32pm Re: error report Andrei V Scherbinin (1000)

Sun Nov 30 '08 9:51am I am sorry Mahesh Bhatt (919)

Mon Dec 1 '08 6:20pm Re: I am sorry Fumihito Mohri (992)

Tue Dec 2 '08 0:53am Plane wave software sanya (946)

Wed Dec 3 '08 2:16am Re: Plane wave software Jim Kress (1005)

Sat Nov 29 '08 12:30pm MWORDS limits Pasquale (1641)

Sat Nov 29 '08 7:45pm Re: MWORDS limits Alex Granovsky (1828)

Sat Nov 29 '08 10:05pm Re^2: MWORDS limits Pasquale (1752)

Sun Nov 30 '08 4:03pm Re^3: MWORDS limits Andrei V Scherbinin (1878)
Tue Dec 2 '08 7:00pm Re^3: MWORDS limits Alex Granovsky (5138)

Thu Dec 11 '08 10:32pm Re^4: MWORDS limits Pasquale Morvillo (1410)
Fri Dec 12 '08 1:36am Re^4: MWORDS limits Maurizio Ciofalo (940)
Fri Dec 12 '08 11:11am Re^4: MWORDS limits Pasquale Morvillo (1021)

Fri Nov 28 '08 7:07pm What's wrong with my ALPHA POLARIZABILITY DERIVATIVE TENSOR amir barazande (996)

Fri Nov 28 '08 10:45pm Re: What's wrong with my ALPHA POLARIZABILITY DERIVATIVE TENSOR sanya (898)

Sat Nov 29 '08 1:17pm Re^2: What's wrong with my ALPHA POLARIZABILITY DERIVATIVE TENSOR amir barazande (896)

Sat Nov 29 '08 7:50pm Re^3: What's wrong with my ALPHA POLARIZABILITY DERIVATIVE TENSOR Alex Granovsky (921)

Sun Nov 30 '08 5:50pm Re^4: What's wrong with my ALPHA POLARIZABILITY DERIVATIVE TENSOR amir barazande (864)

Tue Dec 2 '08 7:03pm Re^5: What's wrong with my ALPHA POLARIZABILITY DERIVATIVE TENSOR Alex Granovsky (909)

Fri Nov 28 '08 12:23pm optimization failed Pavel Motka (929)

Sat Nov 29 '08 7:58pm Re: optimization failed Alex Granovsky (795)

Fri Nov 28 '08 9:24am PC GAMESS source code Mahesh Bhatt (884)

Fri Nov 28 '08 3:58pm Re: PC GAMESS source code sanya (861)
Sat Nov 29 '08 8:05pm Re: PC GAMESS source code Alex Granovsky (914)

Thu Nov 27 '08 5:41pm RAMAN Intensities Visualistion problem amir barazande (888)

Fri Nov 28 '08 3:08am Re: RAMAN Intensities Visualistion problem Richard (1005)
Sat Nov 29 '08 8:21pm Re: RAMAN Intensities Visualistion problem Alex Granovsky (2886)

Tue Mar 10 '09 10:25am Re^2: RAMAN Intensities Visualistion problem Daniil Bratashov (830)

Tue Mar 10 '09 12:34pm Re^3: RAMAN Intensities Visualistion problem Alex Granovsky (835)

Tue Mar 10 '09 5:32pm Re^4: RAMAN Intensities Visualistion problem Daniil Bratashov (773)

Tue Mar 10 '09 8:26pm Re^5: RAMAN Intensities Visualistion problem Alex Granovsky (800)

Thu Nov 27 '08 12:32pm The best PC configuration for PC GAMESS calculation for transition metals Mahesh Bhatt (1076)

Sat Nov 29 '08 8:28pm Re: The best PC configuration for PC GAMESS calculation for transition metals Alex Granovsky (1056)

Tue Nov 25 '08 5:52pm RAMAN calculation, inputfile error amir barazande (842)

Tue Nov 25 '08 11:45pm Re: RAMAN calculation, inputfile error Alex Granovsky (905)

Tue Nov 25 '08 11:58pm Re^2: RAMAN calculation, inputfile error amir barazande (835)

Wed Nov 26 '08 2:20am Re^3: RAMAN calculation, inputfile error sanya (821)

Mon Nov 24 '08 4:45pm How to write $CIDRT2 in the calculation of spin-coupling constant Fumihito Mohri (884)

Tue Nov 25 '08 5:03pm Re: How to write $CIDRT2 in the calculation of spin-coupling constant Fumihito Mohri (861)

Fri Nov 28 '08 9:35pm Re^2: How to write $CIDRT2 in the calculation of spin-coupling constant Andrei V Scherbinin (814)

Mon Dec 1 '08 5:26pm Re^3: How to write $CIDRT2 in the calculation of spin-coupling constant Fumihito Mohri (812)

Tue Dec 2 '08 6:22pm Re^4: How to write $CIDRT2 in the calculation of spin-coupling constant Andrei V Scherbinin (773)

Wed Dec 3 '08 6:14pm Re^5: How to write $CIDRT2. Zeff(1) values are not read!! Fumihito Mohri (805)

Wed Dec 3 '08 11:48pm Re^6: How to write $CIDRT2. Zeff(1) values are not read!! Andrei V Scherbinin (851)

Thu Dec 4 '08 4:11pm Re^7: How to write $CIDRT2. SOCC calculation using SBKJC(p,d) Fumihito Mohri (790)

Fri Dec 5 '08 9:42pm Re^8: How to write $CIDRT2. SOCC calculation using SBKJC(p,d) Andrei V Scherbinin (865)

Sat Dec 6 '08 1:48pm Re^9: How to write $CIDRT2. SOCC calculation using SBKJC(p,d) Fumihito Mohri (1014)
Sun Dec 7 '08 1:46am Re^9: How to write $CIDRT2. SOCC calculation using SBKJC(p,d) Andrei V Scherbinin (859)

Sun Nov 23 '08 2:41pm VERTICAL IONIZATION ENERGY ---> QUESTION!!! arvey s. oliveros (1345)

Mon Nov 24 '08 2:52am Re: VERTICAL IONIZATION ENERGY ---> QUESTION!!! sanya (859)

Mon Nov 24 '08 4:02pm Re^2: VERTICAL IONIZATION ENERGY ---> QUESTION!!! arvey s. oliveros (848)

Tue Nov 25 '08 1:00am Re^3: VERTICAL IONIZATION ENERGY ---> QUESTION!!! sanya (893)

Wed Nov 26 '08 1:52pm ** this message has been deleted ** arvey s. oliveros (39)

Fri Nov 28 '08 3:46pm Re^5: VERTICAL IONIZATION ENERGY ---> QUESTION!!! sanya (906)

Fri Dec 5 '08 10:04am Re^6: SIR/MAAM, thanks A LOT!!! READ>> arvey s. oliveros (888)

Mon Dec 8 '08 10:50am Re^4: VERTICAL IONIZATION ENERGY ---> QUESTION!!! James Phil (807)

Tue Dec 9 '08 1:39am Re^5: VERTICAL IONIZATION ENERGY ---> QUESTION!!! sanya (774)

Sun Nov 23 '08 5:19am PC Configuration for PC Gamess Calculation Specially for Au Mahesh Bhatt (848)
Sun Nov 23 '08 4:30am Christmas wishlist Jonas Baltrusaitis (902)

Tue Nov 25 '08 11:42pm Re: Christmas wishlist Alex Granovsky (945)

Thu Nov 20 '08 9:39pm GAMESS problems Boris Levitin (1105)

Thu Nov 20 '08 11:58pm Re: GAMESS problems Alex Granovsky (1008)

Thu Nov 20 '08 0:12am Calculating the Hessian amir barazande (1031)

Thu Nov 20 '08 4:19am Re: Calculating the Hessian sanya (889)

Thu Nov 20 '08 7:28pm Re^2: Calculating the Hessian amir barazande (840)

Fri Nov 21 '08 0:01am Re^3: Calculating the Hessian Alex Granovsky (1006)

Wed Nov 19 '08 12:26pm calculation failed for rdmini Mahesh Bhatt (941)

Fri Nov 21 '08 0:04am Re: calculation failed for rdmini Alex Granovsky (964)

Mon Nov 17 '08 5:54pm B3YLP5 Job with Dunning Basis Set Thomas Patko (915)

Mon Nov 17 '08 9:24pm Re: B3YLP5 Job with Dunning Basis Set Alex Granovsky (920)

Tue Nov 18 '08 6:42am Re^2: B3YLP5 Job with Dunning Basis Set Thomas Patko (1099)

Tue Nov 18 '08 4:03pm Re^3: B3YLP5 Job with Dunning Basis Set Alex Granovsky (918)

Tue Nov 18 '08 7:41pm Re^4: B3YLP5 Job with Dunning Basis Set Thomas Patko (2067)

Wed Nov 19 '08 3:25pm Re^5: B3YLP5 Job with Dunning Basis Set Alex Granovsky (945)

Wed Nov 19 '08 5:55pm Re^6: B3YLP5 Job with Dunning Basis Set Thomas Patko (891)

Thu Nov 20 '08 4:32am Re^7: B3YLP5 Job with Dunning Basis Set sanya (1928)
Fri Nov 21 '08 0:09am Re^7: B3YLP5 Job with Dunning Basis Set Alex Granovsky (939)

Wed Nov 19 '08 6:09pm Re^6: B3YLP5 Job with Dunning Basis Set Thomas Patko (1009)

Fri Nov 21 '08 0:15am Re^7: B3YLP5 Job with Dunning Basis Set Alex Granovsky (1093)

Sun Nov 16 '08 9:09pm TDDFT options for help Yongle Li (1137)

Sun Nov 16 '08 10:33pm Re: TDDFT options for help Alex Granovsky (1689)

Sun Nov 16 '08 12:49pm Geometry restraints during optimisation Miro Moman (1055)

Sun Nov 16 '08 8:01pm Re: Geometry restraints during optimisation Alex Granovsky (1169)

Sun Nov 16 '08 9:19pm Re^2: Geometry restraints during optimisation Miro Moman (1048)

Sun Nov 16 '08 10:12pm Re^3: Geometry restraints during optimisation Alex Granovsky (1077)

Mon Nov 17 '08 12:24pm Re^4: Geometry restraints during optimisation Miro Moman (1140)

Mon Nov 17 '08 5:45pm Re: Geometry restraints during optimisation Fumihito Mohri (998)

Sun Nov 16 '08 5:36am Geometry optimization of S1 state by MCSCF Fumihito Mohri (1538)

Sun Nov 16 '08 10:53pm Re: Geometry optimization of S1 state by MCSCF Alex Granovsky (2834)

Mon Nov 17 '08 5:03pm Re^2: Geometry optimization of S1 state by MCSCF Fumihito Mohri (1169)

Tue Nov 18 '08 4:34pm Re^3: Geometry optimization of S1 state by MCSCF Alex Granovsky (1227)

Wed Aug 19 '09 4:25pm Re^2: Geometry optimization of S1 state by MCSCF Alex Maiorov (787)

Fri Nov 14 '08 10:56pm IRC computations with Firefly Maurizio Ciofalo (1066)

Sat Nov 15 '08 0:48am Re: IRC computations with Firefly Alex Granovsky (1217)

Sat Nov 15 '08 1:33am Re^2: IRC computations with Firefly Maurizio Ciofalo (978)

Sun Nov 16 '08 7:55pm Re^3: IRC computations with Firefly Alex Granovsky (968)

Thu Nov 13 '08 9:27am URGENT! Please help!!! James Phil (908)

Thu Nov 13 '08 6:40pm Re: URGENT! Please help!!! Pedro Silva (878)

Mon Dec 8 '08 11:11am Re^2: URGENT! Please help!!! James Phil (1151)

Thu Nov 13 '08 9:08am geometry optimization with a end-to-end distance constrain jaber jahannbin Sardroodi (956)

Thu Nov 13 '08 10:35pm Re: geometry optimization with a end-to-end distance constrain Alex Granovsky (1164)

Thu Nov 13 '08 1:10am manual Alex (1113)

Thu Nov 13 '08 10:36pm Re: manual Alex Granovsky (975)

Wed Nov 12 '08 7:26pm PCGAMESS and RESP CHARGES Patrick (1730)

Thu Nov 13 '08 11:11pm Re: PCGAMESS and RESP CHARGES Alex Granovsky (1243)

Tue Nov 11 '08 6:36pm Announce of beta-test program of PC GAMESS/Firefly for Mac/OSX Alex Granovsky (1027)
Tue Nov 11 '08 3:03pm PC GAMESS under Linux Ubuntu 64bits Pasquale (1056)

Tue Nov 11 '08 3:58pm Re: PC GAMESS under Linux Ubuntu 64bits Denis Zavelev (1015)

Wed Nov 12 '08 0:20am Re^2: PC GAMESS under Linux Ubuntu 64bits Pasquale (1031)

Tue Nov 11 '08 6:23pm Re: PC GAMESS under Linux Ubuntu 64bits Alex Granovsky (915)

Tue Nov 11 '08 11:11pm Re^2: PC GAMESS under Linux Ubuntu 64bits Pasquale (1030)

Wed Nov 12 '08 1:35am Re^3: PC GAMESS under Linux Ubuntu 64bits Alex Granovsky (992)

Wed Nov 12 '08 6:05pm Re^4: PC GAMESS under Linux Ubuntu 64bits Pasquale (1285)

Wed Nov 12 '08 11:30pm Re^5: PC GAMESS under Linux Ubuntu 64bits Alex Granovsky (1051)

Thu Nov 13 '08 12:03pm Re^6: PC GAMESS under Linux Ubuntu 64bits: dynamically linked version works normally Pasquale (907)

Thu Nov 13 '08 10:51pm Re^7: PC GAMESS under Linux Ubuntu 64bits: dynamically linked version works normally Alex Granovsky (933)
Thu Dec 4 '08 9:51pm Re^7: PC GAMESS under Linux Ubuntu 64bits: dynamically linked version works normally Alex Granovsky (874)

Thu Dec 11 '08 10:28pm Re^8: PC GAMESS under Linux Ubuntu 64bits: dynamically linked version works normally Pasquale Morvillo (894)

Mon Nov 10 '08 Error in wrong TRUDGE type computation ganymede (829)

Tue Nov 11 '08 3:50pm Re: Error in wrong TRUDGE type computation Denis Zavelev (831)
Tue Nov 11 '08 6:26pm Re: Error in wrong TRUDGE type computation Alex Granovsky (867)

Tue Nov 11 '08 7:44pm Re^2: Error in wrong TRUDGE type computation ganymede (871)

Tue Nov 11 '08 10:51pm Re^3: Error in wrong TRUDGE type computation Alex Granovsky (860)

Wed Nov 12 '08 11:59am Re^4: Error in wrong TRUDGE type computation ganymede (960)

Thu Nov 13 '08 10:59pm Re^5: Error in wrong TRUDGE type computation Alex Granovsky (912)

Mon Nov 10 '08 1:00pm Firefly (PCG71C) compatibility with Tinker 4.2 Veinardi Suendo (1242)

Tue Nov 11 '08 6:29pm Re: Firefly (PCG71C) compatibility with Tinker 4.2 Alex Granovsky (1054)
Mon Nov 17 '08 5:56pm Re: Firefly (PCG71C) compatibility with Tinker 4.2 Jim Kress (1237)

Sun Nov 9 '08 1:25pm Geometry optimization for lowest-excited- singlet sates by DFT Fumihito Mohri (1444)

Sun Nov 9 '08 3:48pm Re: Geometry optimization for lowest-excited- singlet sates by DFT Fumihito Mohri (1025)

Sun Nov 9 '08 9:18pm Re^2: Geometry optimization for lowest-excited- singlet sates by DFT sanya (1119)

Mon Nov 10 '08 0:02am Re^3: Geometry optimization for lowest-excited- singlet sates by DFT Alex Granovsky (1098)

Tue Nov 11 '08 4:27pm Re^4: Geometry optimization for lowest-excited- singlet sates by DFT Fumihito Mohri (963)

Tue Nov 11 '08 4:23pm Re^3: Geometry optimization for lowest-excited- singlet sates by DFT Fumihito Mohri (918)

Tue Nov 11 '08 5:56pm Re^4: Geometry optimization for lowest-excited- singlet sates by DFT sanya (946)

Tue Nov 11 '08 8:00pm Re^5: Geometry optimization for lowest-excited- singlet sates by DFT Alex Granovsky (1037)

Sat Nov 8 '08 4:47am PCM sanya (1153)

Sat Nov 8 '08 3:37pm Re: PCM Pedro Silva (1020)

Sat Nov 8 '08 5:10pm Re^2: PCM sanya (1093)

Sun Nov 9 '08 1:10am Re^3: PCM Pedro Silva (1033)

Sun Nov 9 '08 1:32pm Re: PCM Alex Granovsky (1132)

Sun Nov 9 '08 9:07pm Re^2: PCM sanya (1065)

Fri Nov 7 '08 7:34am Necessity of same basis function Mahesh Bhatt (891)

Fri Nov 7 '08 5:37pm Re: Necessity of same basis function Alex Granovsky (874)

Thu Nov 6 '08 4:56pm sample input file UHF calculation anyone? arvey s. oliveros (790)

Fri Nov 7 '08 5:23pm Re: sample input file UHF calculation anyone? Alex Granovsky (986)

Thu Nov 6 '08 1:12pm non-gradient triplet optimization problem Denis Zavelev (990)

Thu Nov 6 '08 2:14pm Re: non-gradient triplet optimization problem Alex Granovsky (1021)

Thu Nov 6 '08 2:48pm Re^2: non-gradient triplet optimization problem Denis Zavelev (802)

Fri Nov 7 '08 2:40pm Re^3: non-gradient triplet optimization problem Alex Granovsky (862)

Tue Nov 11 '08 3:36pm Re^4: non-gradient triplet optimization problem Denis Zavelev (799)

Tue Nov 11 '08 8:38pm Re^5: non-gradient triplet optimization problem Alex Granovsky (830)

Wed Nov 12 '08 3:08pm Re^6: non-gradient triplet optimization problem Denis Zavelev (901)

Thu Dec 4 '08 9:48pm Re^7: non-gradient triplet optimization problem Alex Granovsky (843)

Thu Nov 6 '08 4:26am A proble about triplet state optimization Mark (1069)

Fri Nov 7 '08 12:44pm Re: A proble about triplet state optimization Alex Granovsky (1252)

Tue Nov 4 '08 Eigenvalues Manh-Thuong (1017)

Wed Nov 5 '08 3:50pm Re: Eigenvalues Alex Granovsky (1025)

Mon Nov 3 '08 Torsion angle PES scan using DLC Pasquale (1066)

Tue Nov 4 '08 Re: Torsion angle PES scan using DLC Pedro Silva (1028)

Tue Nov 4 '08 Re^2: Torsion angle PES scan using DLC Pedro Silva (995)

Tue Nov 4 '08 Re^3: Torsion angle PES scan using DLC Alex Granovsky (1048)

Tue Nov 4 '08 Re^2: Torsion angle PES scan using DLC Alex Granovsky (1194)

Tue Nov 4 '08 11:24pm Re^3: Torsion angle PES scan using DLC Pasquale (1203)

Mon Nov 3 '08 Something strange with LANL2DZ sanya (1807)

Mon Nov 3 '08 Re: Something strange with LANL2DZ Fumihito Mohri (1107)

Mon Nov 3 '08 Re^2: Something strange with LANL2DZ sanya (1005)

Mon Nov 3 '08 Re: IMPORTANT - Something strange with LANL2DZ Alex Granovsky (1053)

Mon Nov 3 '08 Re^2: IMPORTANT - Something strange with LANL2DZ sanya (1198)
Thu Nov 6 '08 11:34pm Re^2: IMPORTANT - Something strange with LANL2DZ sanya (1075)

Sat Nov 1 '08 ERROR of ILLEGAL BASIS FUNCTION TYPE Fumihito Mohri (2863)

Sat Nov 1 '08 Re: ERROR of ILLEGAL BASIS FUNCTION TYPE Alex Granovsky (1140)

Sun Nov 2 '08 Re^2: ERROR of ILLEGAL BASIS FUNCTION TYPE Fumihito Mohri (1049)

Sun Nov 2 '08 Re^3: ERROR of ILLEGAL BASIS FUNCTION TYPE Alex Granovsky (963)

Sun Nov 2 '08 Re^4: ERROR of ILLEGAL BASIS FUNCTION TYPE Fumihito Mohri (1005)

Sat Nov 1 '08 open shell SCF convergence for large silicon substituted benzene arvey s. oliveros (1363)

Sat Nov 1 '08 Re: open shell SCF convergence for large silicon substituted benzene Pedro Silva (1127)

Sat Nov 1 '08 Re^2: open shell SCF convergence for large silicon substituted benzene Alex Granovsky (1058)

Sat Nov 1 '08 Re: open shell SCF convergence for large silicon substituted benzene Alex Granovsky (905)

Sat Nov 1 '08 values for convergence accelerators Jonas Baltrusaitis (1003)

Mon Nov 3 '08 Re: values for convergence accelerators Alexei Popov (861)
Wed Nov 5 '08 3:53pm Re: values for convergence accelerators Alex Granovsky (857)

Tue Oct 28 '08 about $EFIELD group xuefei (1033)

Fri Oct 31 '08 Re: about $EFIELD group Alex Granovsky (984)

Tue Oct 28 '08 Fatal error no. 0x00020070 in sub PACKWRIT on unit 8 Sibo (1207)

Wed Oct 29 '08 Re: Fatal error no. 0x00020070 in sub PACKWRIT on unit 8 Alex Granovsky (974)

Tue Oct 28 '08 Selection of a basis set for Au111 surface Mahesh Bhatt (882)

Wed Oct 29 '08 Re: Selection of a basis set for Au111 surface Alex Granovsky (875)

Sun Oct 26 '08 Basis set for Au111 surface Mahesh Bhatt (979)

Mon Oct 27 '08 Re: Basis set for Au111 surface Pedro Silva (913)

Wed Oct 22 '08 anharmonic frequency calculations Prasenjit Pandey (1211)

Sat Oct 25 '08 Re: anharmonic frequency calculations Alex Granovsky (1457)

Wed Oct 22 '08 B97-1 functional Denis Zavelev (1130)

Sat Oct 25 '08 Re: B97-1 functional Alex Granovsky (1092)

Fri Oct 17 '08 Release of the PC GAMESS v. 7.1.C (Firefly) Alex Granovsky (1222)
Thu Oct 16 '08 feature request: DFT-D Richard (1512)

Sat Oct 25 '08 Re: feature request: DFT-D Alex Granovsky (1144)

Mon Dec 14 '09 6:20pm Re^2: feature request: DFT-D Thomas Patko (527)

Tue Dec 15 '09 3:14pm Re^3: feature request: DFT-D Alex Granovsky (671)

Wed Apr 17 '13 2:27pm Re^4: feature request: DFT-D Pedro Silva (307)

Wed Apr 17 '13 3:27pm Re^5: feature request: DFT-D Alex Granovsky (295)

Wed Apr 17 '13 5:32pm Re^6: feature request: DFT-D Pedro Silva (319)

Wed Oct 15 '08 Selection of basis set Mahesh Bhatt (1079)

Wed Oct 15 '08 Re: Selection of basis set Alex Granovsky (936)

Mon Oct 13 '08 Basis set for la-lu Siavash Riahi (1001)

Wed Oct 15 '08 Re: Basis set for la-lu Jamshid Najafpour (1047)
Thu Oct 16 '08 Re: Basis set for la-lu Vitaliy Gorbenko (1036)

Sat Oct 11 '08 Solvation effect computation by EFP method Fumihito Mohri (1088)

Mon Oct 13 '08 Re: Solvation effect computation by EFP method Alex Granovsky (1305)

Wed Oct 15 '08 Re^2: Solvation effect computation by EFP method Fumihito Mohri (1050)

Fri Oct 10 '08 Selection of a Basis set for heavy metals like Ag and Au Mahesh Bhatt (1049)

Sun Oct 12 '08 Re: Selection of a Basis set for heavy metals like Ag and Au Fumihito Mohri (1036)

Tue Oct 7 '08 New user Alexandre M Dias (1075)
Tue Oct 7 '08 Basis set Alexandre M Dias (1038)

Thu Oct 9 '08 Re: Basis set Alex Granovsky (967)

Fri Oct 10 '08 Re^2: Basis set Alexandre M Dias (875)

Fri Oct 10 '08 Re^3: Basis set Alex Granovsky (916)

Tue Oct 7 '08 SCF unconvergence Mahesh Bhatt (1068)

Fri Oct 10 '08 Re: SCF unconvergence Alex Granovsky (1043)

Wed Oct 1 '08 Basis set utility Slawomir Janicki (1053)

Wed Oct 1 '08 Re: Basis set utility Slawomir Janicki (1094)

Mon Sep 29 '08 Some news Alex Granovsky (1191)
Sun Sep 28 '08 simpler $BASIS Richard (955)

Mon Sep 29 '08 Re: simpler $BASIS Alex Granovsky (1008)

Sat Sep 27 '08 linear dependency with LANL2DZ Jonas Baltrusaitis (1536)

Sun Sep 28 '08 Re: linear dependency with LANL2DZ Richard (1207)

Wed Sep 24 '08 sample input file Alex (1102)

Fri Oct 10 '08 Re: sample input file Alex Granovsky (1034)

Sat Sep 20 '08 optimizing with PCGAMESS and frequencies with GAMESS_US Jonas Baltrusaitis (1126)

Mon Sep 22 '08 Re: optimizing with PCGAMESS and frequencies with GAMESS_US Alexei Popov (1038)
Tue Sep 23 '08 Re: optimizing with PCGAMESS and frequencies with GAMESS_US Slawomir Janicki (1245)

Sun Sep 14 '08 What is more in this dramatic MISTAKE? ganymede (1102)

Thu Sep 18 '08 Re: What is more in this dramatic MISTAKE? Jim Kress (1033)
Sat Sep 20 '08 Re: What is more in this dramatic MISTAKE? Alex Granovsky (1068)

Sun Sep 14 '08 Computation with aug-cc-pVDZ basis set Jamshid Najafpour (1420)

Sat Sep 20 '08 Re: Computation with aug-cc-pVDZ basis set Alex Granovsky (1599)

Fri Sep 12 '08 RESTART DATA FOR HESSIAN Jamshid Najafpour (1210)

Fri Sep 12 '08 Re: RESTART DATA FOR HESSIAN Alex Granovsky (1164)

Wed Sep 10 '08 Problem in computing thermochemistry of small molecules (e.g. CO & CO2) Denis Zavelev (1193)

Thu Sep 11 '08 Re: Problem in computing thermochemistry of small molecules (e.g. CO & CO2) Alex Granovsky (1099)

Mon Sep 1 '08 Restart in geometry optimization and hessian calculations Jamshid Najafpour (1358)

Mon Sep 1 '08 Re: Restart in geometry optimization and hessian calculations Alex Granovsky (1701)

Tue Sep 2 '08 Re^2: Restart in geometry optimization and hessian calculations Jamshid Najafpour (1254)

Wed Sep 3 '08 Re^3: Restart in geometry optimization and hessian calculations Alex Granovsky (1200)

Fri Sep 5 '08 Re^4: Restart in geometry optimization and hessian calculations Jamshid Najafpour (1984)

Sun Sep 7 '08 Re^5: Restart in geometry optimization and hessian calculations Igor Polyakov (1288)

Fri May 24 '13 0:10am Re^2: Restart in geometry optimization and hessian calculations Leira Ruth A. F. (365)

Sun Aug 31 '08 Why are the O3LYP5 energies of PC-GAMESS/ORCA/G03/PQS so different? Wenli Zou (1239)

Sun Aug 31 '08 Re: Why are the O3LYP5 energies of PC-GAMESS/ORCA/G03/PQS so different? Alex Granovsky (1221)

Tue Sep 2 '08 Gaussian's O3LYP is wrong! Wenli Zou (1952)

Thu Sep 18 '08 Re: Gaussian's O3LYP is wrong! Jim Kress (1200)
Fri Oct 10 '08 Re: Gaussian's O3LYP is wrong! Alex Granovsky (2108)

Sun Aug 31 '08 Restart in geometry optimization and hessian calculation Jamshid (1316)
Thu Aug 28 '08 Good basic book on calculation? jaxz (1205)

Fri Aug 29 '08 Re: Good basic book on calculation? Slawomir Janicki (1107)

Mon Aug 18 '08 some keywords don't work Jonas Baltrusaitis (1162)

Mon Aug 18 '08 Re: some keywords don't work Igor Polyakov (1162)

Mon Aug 18 '08 Re^2: some keywords don't work Jonas Baltrusaitis (1089)

Mon Aug 18 '08 Re^3: some keywords don't work Igor Polyakov (1385)

Sat Aug 16 '08 coumpound jobs Jonas Baltrusaitis (1052)

Sun Aug 17 '08 Re: coumpound jobs Igor Polyakov (1034)

Tue Aug 12 '08 Memory issue on parallel run, Daniele Passerone (1160)

Thu Aug 14 '08 Re: Memory issue on parallel run, Daniele Passerone (1149)

Mon Jul 28 '08 how to make a DICTNRY (.F10) file Peter Grotticelli (1423)

Wed Jul 30 '08 Re: how to make a DICTNRY (.F10) file Alex Granovsky (2235)

Mon Jul 28 '08 LUMO lower in energy than HOMO Alexey A. Popov (1209)

Sun Aug 10 '08 Re: LUMO lower in energy than HOMO Alex Granovsky (1670)

Sat Jul 26 '08 how ican get the password number for this program rdwan-alnajar (1256)

Wed Jul 30 '08 Re: how ican get the password number for this program Alex Granovsky (1259)

Sat Jun 1 '13 12:53pm Re^2: how ican get the password number for this program Rameez Ahmad (358)

Mon Jun 3 '13 0:27am Re^3: how ican get the password number for this program Alex Granovsky (382)

Thu Jul 24 '08 error in PES run Allan Abraham (1095)

Wed Jul 30 '08 Re: error in PES run Peter Grotticelli (1119)
Thu Jul 31 '08 Re: error in PES run Alex Granovsky (1043)

Wed Jul 23 '08 cannot run a job when removing internet cable!? fabrun (1114)

Sat Jul 26 '08 Re: cannot run a job when removing internet cable!? Alex Granovsky (1096)

Thu Jul 31 '08 Re^2: cannot run a job when removing internet cable!? fabrun (1045)

Mon Aug 4 '08 Re^3: cannot run a job when removing internet cable!? Alex Granovsky (1081)

Sun Jul 27 '08 Re: cannot run a job when removing internet cable!? Maurizio Ciofalo (1062)

Wed Jul 30 '08 Re^2: cannot run a job when removing internet cable!? Alex Granovsky (1054)

Tue Jul 22 '08 MVAPICH implementation andrea (1203)

Wed Jul 23 '08 Re: MVAPICH implementation Alex Granovsky (1207)

Sat Jul 12 '08 molecule size Peter Grotticelli (1284)

Sat Jul 12 '08 Re: molecule size Pedro Silva (1240)

Sat Jul 12 '08 ** this message has been deleted ** Peter Grotticelli (2)

Sat Jul 12 '08 Re^2: molecule size Peter Grotticelli (1173)

Sat Jul 12 '08 Re^3: molecule size Alex Granovsky (1216)

Sun Jul 13 '08 Re^4: molecule size Peter Grotticelli (1356)

Fri Jul 11 '08 PCM calculate Rilvia (1314)

Wed Jul 30 '08 Re: PCM calculate Alex Granovsky (1395)

Thu Jul 10 '08 Questions about relative velocity calculation Yubing.Si (1405)
Fri Jul 4 '08 fluorescence properties Antonio De Crisci (1440)

Fri Jul 4 '08 Re: fluorescence properties Igor Polyakov (1846)
Wed Jul 9 '08 Re: fluorescence properties Alex Granovsky (1905)

Wed Jul 2 '08 Increasing linear dependence threshold when using diffuse functions andrea (1902)

Wed Jul 2 '08 Re: Increasing linear dependence threshold when using diffuse functions Roman Zubatyuk (1980)

Wed Jul 9 '08 Re^2: Increasing linear dependence threshold when using diffuse functions Alex Granovsky (3181)

Mon Jul 6 '09 10:44pm Re^3: Increasing linear dependence threshold when using diffuse functions Pasquale Morvillo (741)

Wed Jul 2 '08 Rigid Body PES Scans Adam Sykes (1316)

Wed Jul 9 '08 Re: Rigid Body PES Scans Alex Granovsky (1132)
Wed Jul 9 '08 Re: Rigid Body PES Scans Alex Granovsky (1270)

Fri Jun 27 '08 Getting the same answer from US and PC_GAMESS DFT optimisations Richard (1253)

Fri Jun 27 '08 Re: Getting the same answer from US and PC_GAMESS DFT optimisations Igor Polyakov (1250)
Tue Jul 1 '08 Re: Getting the same answer from US and PC_GAMESS DFT optimisations: solved Richard (1226)

Thu Jun 26 '08 can we find electron affinity siva (1244)

Fri Jun 27 '08 Re: can we find electron affinity Igor Polyakov (1373)

Tue Jul 1 '08 Re^2: can we find electron affinity Alex Granovsky (1221)

Wed Jun 25 '08 frequency dependent hyperpolarizibility calculation (NLO) only calculates static values Antonio De Crisci (1185)

Thu Jun 26 '08 Re: frequency dependent hyperpolarizibility calculation (NLO) only calculates static values Alex Granovsky (1239)

Wed Jun 25 '08 NaN kgreen (1261)

Thu Jun 26 '08 Re: NaN Igor Polyakov (1212)
Thu Jun 26 '08 Re: NaN Alex Granovsky (1194)
Thu Jun 26 '08 Re: NaN Alex Granovsky (1402)

Wed Jun 25 '08 Transition metals and input files Antonio De Crisci (1406)

Thu Jun 26 '08 Re: Transition metals and input files Igor Polyakov (1423)
Thu Jun 26 '08 Re: Transition metals and input files Richard (1160)

Thu Jun 26 '08 Re^2: Transition metals and input files Alex Granovsky (1300)
Thu Jun 26 '08 Re^2: Transition metals and input files Alex Granovsky (1166)

Thu Jun 26 '08 Re: Transition metals and input files Antonio De Crisci (1328)
Thu Jun 26 '08 Re: Transition metals and input files Antonio De Crisci (1375)

Tue Jul 1 '08 Re^2: Transition metals and input files Alex Granovsky (1472)

Wed Jul 2 '08 Re^3: Transition metals and input files Antonio De Crisci (1086)
Tue Dec 4 '12 10:50pm Re^3: Transition metals and input files Pedro Silva (231)

Sat Dec 15 '12 3:32pm Re^4: Transition metals and input files Alex Granovsky (253)

Wed Jun 25 '08 Core-hole state geometry opt. and energy Gregor Kladnik (1191)

Thu Jun 26 '08 Re: Core-hole state geometry opt. and energy Alex Granovsky (1083)

Fri Jun 27 '08 Re^2: Core-hole state geometry opt. and energy Gregor Kladnik (1037)

Tue Jul 1 '08 Re^3: Core-hole state geometry opt. and energy Alex Granovsky (1364)

Wed Jun 25 '08 ERROR, NO MORE THAN 1012 TOTAL ATOMS Jose A. Teruel (1144)

Thu Jun 26 '08 Re: ERROR, NO MORE THAN 1012 TOTAL ATOMS Igor Polyakov (1101)

Thu Jun 26 '08 Re^2: ERROR, NO MORE THAN 1012 TOTAL ATOMS Alex Granovsky (1140)

Tue Jun 17 '08 display of TD-DFT transitions/spectrum Mike (1251)

Tue Jun 17 '08 Re: display of TD-DFT transitions/spectrum Igor Polyakov (1253)

Sun Jun 1 '08 SCF error when direct SCF turned off Cun Liu (1192)

Sun Jun 1 '08 Re: SCF error when direct SCF turned off Alex Granovsky (1129)
Sun Jun 1 '08 Re: SCF error when direct SCF turned off Igor Polyakov (1090)

Sat May 31 '08 QM/MM Jozsef Csontos (1391)

Sun Jun 1 '08 Re: QM/MM Jim Kress (3223)

Mon Jun 2 '08 Re^2: QM/MM Jozsef Csontos (1273)

Thu May 29 '08 conversion to natural internal coordinates - intc program help Kyriakos Kachrimanis (1566)
Tue May 27 '08 One level up on TDDFT shimshon (1255)

Wed May 28 '08 Re: One level up on TDDFT Igor Polyakov (1199)
Sun Jun 1 '08 Re: One level up on TDDFT Alex Granovsky (1152)

Tue May 27 '08 tested MPICH-binary use cases andrea (1175)

Sun Jun 1 '08 Re: tested MPICH-binary use cases Alex Granovsky (1147)

Mon May 26 '08 Format of the machinefile andrea (1186)

Mon May 26 '08 Re: Format of the machinefile Igor Polyakov (2401)

Tue May 13 '08 What compiler for MPICH-Linux andrea (1214)

Wed May 14 '08 Re: What compiler for MPICH-Linux Vitaliy Gorbenko (1259)
Wed May 14 '08 Re: What compiler for MPICH-Linux Igor Polyakov (1122)

Mon May 12 '08 Parameters of $SURF group Vitaliy Gorbenko (1228)

Tue May 13 '08 Re: Parameters of $SURF group Alex Granovsky (1206)

Mon May 12 '08 Needing for sample Vitaliy Gorbenko (1183)

Mon May 12 '08 Re: Needing for sample Igor Polyakov (1115)

Mon May 12 '08 Re^2: Needing for sample Vitaliy Gorbenko (1055)

Mon May 19 '08 Re^3: Needing for sample Alex Granovsky (1200)

Sun May 11 '08 How can I fix the GRADIENT OUT OF RANGE ganymede (2221)

Sun May 11 '08 Re: How can I fix the GRADIENT OUT OF RANGE Alex Granovsky (1538)

Fri May 9 '08 pcgamess -t switch and parallel runs Avishai Ish-Shalom (1268)

Sat May 10 '08 Re: pcgamess -t switch and parallel runs Igor Polyakov (1088)

Sun May 11 '08 Re^2: pcgamess -t switch and parallel runs Alex Granovsky (1119)

Fri May 9 '08 TDDFT/TDA_restarts Richard (1083)

Sun May 11 '08 Re: TDDFT/TDA_restarts Alex Granovsky (1072)

Tue May 13 '08 Re^2: TDDFT/TDA_restarts Richard (1007)

Tue May 13 '08 Re^3: TDDFT/TDA_restarts Alex Granovsky (1214)

Mon Apr 7 '08 Problens with Hessian Calculation Marcos Ribeiro (1290)

Tue Apr 8 '08 Re: Problens with Hessian Calculation Alex Granovsky (1273)

Thu Apr 10 '08 Re^2: Problens with Hessian Calculation Enrico (1709)

Thu Apr 10 '08 Re^3: Problens with Hessian Calculation Richard (2976)

Fri Apr 4 '08 TDHF Calculation for Pt complex Stephen Dutz (1421)

Fri Apr 4 '08 Re: TDHF Calculation for Pt complex Alex Granovsky (1220)

Fri Apr 4 '08 Re: TDHF Calculation for Pt complex Stephen Dutz (1130)

Thu Apr 3 '08 Pc-Gamess mpich version on multicore Enrico (1387)

Thu Apr 3 '08 Re: Pc-Gamess mpich version on multicore Igor Polyakov (2535)

Tue Apr 1 '08 Fsf: fatal error Enrico (1268)

Tue Apr 1 '08 Re: Fsf: fatal error-> solved Enrico (1280)

Wed Apr 2 '08 Re^2: Fsf: fatal error-> solved Alex Granovsky (1146)

Mon Mar 31 '08 TDDFT results accuracy Enrico (2036)

Mon Mar 31 '08 Re: TDDFT results accuracy Alex Granovsky (1356)

Fri Mar 28 '08 Running on 2 dual core Xeon (Proc 5060) cpus Randy Miles (1350)

Sat Mar 29 '08 Re: Running on 2 dual core Xeon (Proc 5060) cpus Alex Granovsky (1269)

Fri Mar 28 '08 Optimization of excited states Damodaran Krishnan (1335)

Sat Mar 29 '08 Re: Optimization of excited states Alex Granovsky (1513)

Wed Mar 26 '08 What basis set in pcgamess is equivalent to gaussian TZVP? Zoran Matovic (2941)

Thu Mar 27 '08 Re: What basis set in pcgamess is equivalent to gaussian TZVP? Alex Granovsky (2904)

Sat Mar 22 '08 Parallel DFT calculations Damodaran Krishnan (1374)

Sun Mar 23 '08 Re: Parallel DFT calculations Pasquale (1222)

Sun Mar 23 '08 Re^2: Parallel DFT calculations Damodaran Krishnan (1157)

Sun Mar 23 '08 Re^3: Parallel DFT calculations Alex Granovsky (1211)

Mon Mar 24 '08 Re^4: Parallel DFT calculations Damodaran Krishnan (1222)

Mon Mar 24 '08 Re^5: Parallel DFT calculations Alex Granovsky (1139)

Mon Mar 24 '08 Re^6: Parallel DFT calculations Damodaran Krishnan (1198)

Thu Mar 20 '08 PCM stability Richard (1208)

Tue Mar 25 '08 Re: PCM stability Alex Granovsky (1150)

Tue Mar 25 '08 Re^2: PCM stability Richard (1320)

Wed Apr 2 '08 Re^3: PCM stability Alex Granovsky (1145)

Sat Apr 26 '08 Re^4: PCM stability Richard (1192)

Thu Mar 6 '08 DFT calculation differences Joseph Flora (1222)

Fri Mar 7 '08 Re: DFT calculation differences Roman Zubatyuk (1119)
Fri Mar 7 '08 Re: DFT calculation differences Alex Granovsky (1223)

Fri Mar 7 '08 Re^2: DFT calculation differences Alex Granovsky (1220)

Fri Mar 7 '08 Re^3: DFT calculation differences Joseph Flora (1242)

Fri Mar 7 '08 Re^4: DFT calculation differences Alex Granovsky (1311)

Sun Mar 9 '08 Re^5: DFT calculation differences Joseph Flora (1367)

Thu Mar 6 '08 How to assign separate HDDs Damodaran Krishnan (1246)

Thu Mar 6 '08 Re: How to assign separate HDDs Alex Granovsky (1151)

Sun Mar 9 '08 Re^2: How to assign separate HDDs Pasquale (1122)

Sun Mar 9 '08 Re^3: How to assign separate HDDs Alex Granovsky (1238)

Sun Mar 9 '08 Re^4: How to assign separate HDDs Pasquale (1114)

Mon Mar 10 '08 Re^5: How to assign separate HDDs Alex Granovsky (1167)

Mon Mar 10 '08 Re^6: How to assign separate HDDs Pasquale (1113)

Wed Mar 5 '08 Faster frequency calculations? Yangsoo Kim (2347)

Wed Mar 5 '08 Re: Faster frequency calculations? Pedro Silva (1332)

Thu Mar 6 '08 Re^2: Faster frequency calculations? Yangsoo Kim (1248)

Thu Mar 6 '08 Re^3: Faster frequency calculations? Pedro Silva (1265)
Thu Mar 6 '08 Re^3: Faster frequency calculations? Alex Granovsky (1417)

Tue Mar 4 '08 Nvib=2 for IR intensities? Tae-Yun Park (1406)

Thu Mar 6 '08 Re: Nvib=2 for IR intensities? Alex Granovsky (1997)

Fri Mar 14 '08 Re^2: Nvib=2 for IR intensities? Maurizio Ciofalo (1370)

Wed Mar 19 '08 Re^3: Nvib=2 for IR intensities? Alex Granovsky (1274)

Tue Mar 4 '08 Converting to natural internal coordinate Tae-Yun Park (1391)

Thu Mar 6 '08 Re: Converting to natural internal coordinate Alex Granovsky (1800)

Fri Mar 7 '08 Re^2: Converting to natural internal coordinate Tae-Yun Park (1262)

Fri Mar 14 '08 Re^3: Converting to natural internal coordinate Alex Granovsky (1443)

Mon Mar 3 '08 Restrictions of change of geometry (TRUDGE) Khimich (1343)

Tue Mar 4 '08 Re: Restrictions of change of geometry (TRUDGE) Alex Granovsky (1335)

Thu Feb 28 '08 RI-DFT implementation Denis Zavelev (1324)

Fri Feb 29 '08 Re: RI-DFT implementation Alex Granovsky (3023)

Sat Sep 15 '12 7:00am Re^2: RI-DFT implementation ganymede (388)

Sun Sep 16 '12 5:02pm Re^3: RI-DFT implementation Alex Granovsky (487)

Tue Feb 26 '08 PCGAMESS performance to the max! Tae-Yun Park (1511)

Fri Feb 29 '08 Re: PCGAMESS performance to the max! Alex Granovsky (1632)

Fri Feb 29 '08 $SMP group Denis Zavelev (1231)

Sat Mar 1 '08 Re: $SMP group Alex Granovsky (1353)

Tue Mar 4 '08 Re^2: Thanks a lot Tae-Yun Park (1172)

Tue Feb 26 '08 Troubles with NT-MPICH v 1.5.0 Maurizio Ciofalo (1136)

Thu Feb 28 '08 Re: Troubles with NT-MPICH v 1.5.0 Alexei Popov (1144)
Sat Mar 1 '08 Re: Troubles with NT-MPICH v 1.5.0 Alex Granovsky (1249)

Sat Mar 1 '08 Re^2: Troubles with NT-MPICH v 1.5.0 Alex Granovsky (1220)

Mon Feb 25 '08 Starting PC-GAMESS with LOW priority Slawomir Janicki (1155)

Mon Feb 25 '08 Re: Starting PC-GAMESS with LOW priority Alex Granovsky (1143)

Sat Feb 23 '08 principal axis/ extended basis function Allan Abraham (1305)

Sat Feb 23 '08 Re: principal axis/ extended basis function Pedro Silva (1158)

Sat Feb 23 '08 Re^2: principal axis/ extended basis function Allan Abraham (1199)

Sat Feb 23 '08 Re^3: principal axis/ extended basis function Pedro Silva (1395)

Sun Feb 24 '08 Re^4: principal axis/ extended basis function Allan Abraham (1188)

Mon Feb 25 '08 Re^5: principal axis/ extended basis function Pedro Silva (1294)

Mon Feb 25 '08 Re^6: principal axis/ extended basis function Allan Abraham (1257)

Thu Feb 21 '08 Auto input generation tool accounting for symmetry & unique atoms info? Tae-Yun Park (1354)

Fri Feb 22 '08 Re: Auto input generation tool accounting for symmetry & unique atoms info? Solntsev Pasha (1277)
Sat Feb 23 '08 Re: Auto input generation tool accounting for symmetry & unique atoms info? Alex Granovsky (1231)

Mon Feb 18 '08 PCGAMESS default OPT options compared to G03? Tae-Yun Park (1334)

Wed Feb 20 '08 Re: PCGAMESS default OPT options compared to G03? Alex Granovsky (1997)

Thu Feb 21 '08 Re^2: PCGAMESS default OPT options compared to G03? Tae-Yun Park (1310)

Sat Feb 16 '08 How to Calculate the frequency-dependent polarizability & optical rotation? Yangsoo Kim (2025)

Sat Feb 16 '08 Re: How to Calculate the frequency-dependent polarizability & optical rotation? Alex Granovsky (3126)

Sat Feb 16 '08 Automizing OPT & FREQ followed by Raman calculation? Tae-Yun Park (1377)

Sat Feb 16 '08 Re: Automizing OPT & FREQ followed by Raman calculation? Alex Granovsky (1341)

Tue Feb 12 '08 relativity , Richard (1339)

Tue Feb 12 '08 Re: relativity , Alex Granovsky (1275)

Sun Feb 10 '08 How to change rsh to ssh? Vitaliy Gorbenko (1263)

Sun Feb 10 '08 Re: How to change rsh to ssh? Alex Granovsky (1194)

Sun Feb 10 '08 Re^2: How to change rsh to ssh? Vitaliy Gorbenko (1249)

Mon Feb 11 '08 Re^3: How to change rsh to ssh? Vitaliy Gorbenko (1226)

Mon Feb 11 '08 Re^4: How to change rsh to ssh? Alexei Popov (1147)

Sun Feb 17 '08 Re^5: How to change rsh to ssh? Vitaliy Gorbenko (1714)

Sun Feb 17 '08 Re^6: How to change rsh to ssh? Alexei Popov (1117)

Sun Feb 17 '08 Re^7: How to change rsh to ssh? Vitaliy Gorbenko (1153)

Mon Feb 18 '08 Re^8: How to change rsh to ssh? Alexei Popov (1198)
Wed Feb 20 '08 Re^8: How to change rsh to ssh? Alex Granovsky (1824)

Wed Feb 20 '08 Re^9: How to change rsh to ssh? Vitaliy Gorbenko (1099)
Sat Feb 23 '08 Re^9: How to change rsh to ssh? Alex Granovsky (1176)

Fri Feb 8 '08 HESSIAN restart Slawomir Janicki (1274)

Fri Feb 8 '08 Re: HESSIAN restart Alexei Popov (1278)

Fri Feb 8 '08 Re^2: HESSIAN restart Slawomir Janicki (1101)

Fri Feb 8 '08 Re^3: HESSIAN restart Alex Granovsky (1090)
Fri Feb 8 '08 Re^3: HESSIAN restart Alexei Popov (1158)

Sat Feb 9 '08 Re^4: HESSIAN restart Slawomir Janicki (1239)

Wed Feb 6 '08 spin components of the MP2 correlation energy Jozsef Csontos (1208)

Thu Feb 7 '08 Re: spin components of the MP2 correlation energy Alex Granovsky (1161)

Wed Feb 6 '08 Uncompressing PCGAMESS on Ubuntu (and probably other distros too) Fernando Muniz (1140)

Wed Feb 6 '08 Re: Uncompressing PCGAMESS on Ubuntu (and probably other distros too) Alex Granovsky (1242)

Tue Feb 5 '08 NBO 5.0 Zoran Matovic (1407)

Wed Feb 6 '08 Re: NBO 5.0 Alex Granovsky (1404)

Tue Feb 5 '08 PC Gamess with SLURM Vitaliy Gorbenko (1207)

Tue Feb 5 '08 Re: PC Gamess with SLURM Alex Granovsky (1205)

Tue Feb 5 '08 input & mpirun command of benchmark results ? Tae-Yun Park (1246)

Tue Feb 5 '08 Re: input & mpirun command of benchmark results ? Alex Granovsky (1945)

Tue Feb 5 '08 Re^2: input & mpirun command of benchmark results ? Tae-Yun Park (1247)

Tue Feb 5 '08 Re^3: input & mpirun command of benchmark results ? Alex Granovsky (1619)

Tue Feb 5 '08 Re^4: Many thanks Tae-Yun Park (1325)

Sat Feb 2 '08 Semop lock failed...? Tae-Yun Park (2372)

Sat Feb 2 '08 Re: Semop lock failed...? Alex Granovsky (1407)

Fri Feb 1 '08 generating spin density plot Mike (2093)

Sat Feb 2 '08 Re: generating spin density plot Alex Granovsky (1359)

Thu Jan 31 '08 electron density and radial distribution? esra (1250)

Sat Feb 2 '08 Re: electron density and radial distribution? Alex Granovsky (1335)

Wed Jan 30 '08 Specific options corresponding to Gaussian03 Opt keyword? Yangsoo Kim (1263)

Fri Feb 1 '08 Re: Specific options corresponding to Gaussian03 Opt keyword? Alex Granovsky (1428)

Fri Jan 25 '08 Optimization error regarding the number of translation/rotation modes Cun Liu (2454)

Sat Jan 26 '08 Re: Optimization error regarding the number of translation/rotation modes Alex Granovsky (2963)

Thu Jan 24 '08 How to force PCGAMESS to use other file name then PUNCH? Igor Shcherbakov (1415)

Fri Jan 25 '08 Re: How to force PCGAMESS to use other file name then PUNCH? Alex Granovsky (1280)

Sun Jan 13 '08 Mixed cluster/SMP execution Ivan Fedyanin (1225)

Sun Jan 13 '08 Re: Mixed cluster/SMP execution Pedro Silva (1318)

Sun Jan 13 '08 Re^2: Mixed cluster/SMP execution Ivan Fedyanin (1173)

Sun Jan 13 '08 Re: Mixed cluster/SMP execution Alex Granovsky (1275)

Sun Jan 13 '08 Re^2: Mixed cluster/SMP execution Ivan Fedyanin (1195)

Mon Jan 14 '08 Re^3: Mixed cluster/SMP execution Alex Granovsky (1216)

Mon Jan 14 '08 Re^4: Mixed cluster/SMP execution Ivan Fedyanin (1159)

Sat Jan 12 '08 Spin-orbit coupling(SOC) Yubing.Si (1243)

Sat Jan 12 '08 Re: Spin-orbit coupling(SOC) Alexei Popov (1192)

Sun Jan 13 '08 Re^2: Spin-orbit coupling(SOC) Yubing.Si (1238)

Sun Jan 13 '08 Re^3: Spin-orbit coupling(SOC) Alexei Popov (1287)

Sat Jan 12 '08 error with remote command ahmed (1168)

Sat Jan 12 '08 Re: error with remote command Alex Granovsky (1104)

Sat Jan 5 '08 JOB HAS EXHAUSTED ITS CPU ALLOTMENT pheidrias (1236)

Sat Jan 5 '08 Re: JOB HAS EXHAUSTED ITS CPU ALLOTMENT Alex Granovsky (1879)

Mon Dec 31 '07 help with parallel benchmark volker (1360)

Mon Dec 31 '07 Re: help with parallel benchmark volker (1381)

Mon Dec 31 '07 Re^2: help with parallel benchmark Alex Granovsky (1342)

Sat Dec 29 '07 PCGAMESS under OpenSUSE Linux Anatoliy Volkov (1351)

Sun Dec 30 '07 Re: PCGAMESS under OpenSUSE Linux Alex Granovsky (1728)

Mon Dec 24 '07 EXECUTION OF GAMESS TERMINATED ABNORMALLY venkataramanan (1678)

Mon Dec 24 '07 Re: EXECUTION OF GAMESS TERMINATED ABNORMALLY Alex Granovsky (1245)

Tue Dec 25 '07 Re^2: EXECUTION OF GAMESS TERMINATED ABNORMALLY venkataramanan (1214)

Tue Dec 25 '07 Re^3: EXECUTION OF GAMESS TERMINATED ABNORMALLY Alex Granovsky (1233)

Sun Dec 23 '07 PC GAMESS version 7.1 to version 7.1.5 update information Alex Granovsky (1271)
Fri Dec 21 '07 Problems with new 7.1 version in beowulf cluster jobs Zoran Matovic (1256)

Wed Dec 26 '07 Re: Problems with new 7.1 version in beowulf cluster jobs Alex Granovsky (1207)

Thu Dec 20 '07 Functional with asymptotic behavior correction Khimich (1316)

Thu Dec 20 '07 Re: Functional with asymptotic behavior correction Alex Granovsky (1231)

Sat Dec 15 '07 GAMESS optimization error Amit (1506)

Sun Dec 16 '07 Re: GAMESS optimization error Pedro Silva (1209)

Sun Dec 16 '07 Re^2: GAMESS optimization error Amit (1419)

Sun Dec 16 '07 Re^3: GAMESS optimization error Alex Granovsky (1297)
Sun Dec 16 '07 Re^3: GAMESS optimization error Pedro Silva (1307)

Sun Dec 16 '07 Re^4: GAMESS optimization error Alex Granovsky (1280)

Sun Dec 16 '07 Re^5: GAMESS optimization error Amit (1299)

Sun Dec 16 '07 Re^6: GAMESS optimization error Pedro Silva (1480)

Sun Dec 16 '07 Re^7: GAMESS optimization error Amit (1466)

Sat Dec 15 '07 Facio documentation Amit (1711)
Tue Dec 11 '07 Question about CEP-31G* basis set Pasquale (4050)

Thu Dec 13 '07 Re: Question about CEP-31G* basis set Pasquale (1850)

Mon Dec 10 '07 running jobs on 12cpus demands more time than 8 cpus? Zoran Matovic (1552)

Mon Dec 10 '07 Re: running jobs on 12cpus demands more time than 8 cpus? Alex Granovsky (1520)

Mon Dec 10 '07 Re^2: running jobs on 12cpus demands more time than 8 cpus? Zoran Matovic (1392)

Wed Dec 12 '07 Re^3: running jobs on 12cpus demands more time than 8 cpus? Alex Granovsky (1411)

Wed Dec 5 '07 Deletion of stored intermediate files: MOINTS Prasad Yedlapalli (1652)

Wed Dec 5 '07 Re: Deletion of stored intermediate files: MOINTS Prasad Yedlapalli (1456)

Thu Nov 22 '07 bsse correction 2 Solntsev Pasha (3326)

Thu Nov 22 '07 Re: bsse correction 2 Pedro Silva (2260)

Fri Nov 23 '07 Re^2: bsse correction 2 Solntsev Pasha (1978)
Fri Nov 23 '07 Re^2: bsse correction 2 Alex Granovsky (1942)

Wed Dec 17 '08 4:38pm Re^3: bsse correction 2, Thomas Patko (1310)

Mon Dec 22 '08 1:28pm Re^4: bsse correction 2, Alex Granovsky (1215)

Tue Apr 21 '15 12:49pm Re^2: bsse correction 2 Pedro Silva (82)

Wed Nov 21 '07 improper scf steps hohni (1489)

Wed Nov 21 '07 Re: improper scf steps Alex Granovsky (1350)

Tue Nov 20 '07 bsse correction Solntsev Pasha (1455)
Fri Nov 16 '07 Parallel PCGAMESS memory usage Prasad Yedlapalli (2249)

Sat Nov 17 '07 Re: Parallel PCGAMESS memory usage Alex Granovsky (1629)

Thu Nov 8 '07 Raman Spectra Adam Sykes (1874)

Sat Nov 10 '07 Re: Raman Spectra Alex Granovsky (1650)

Tue Nov 6 '07 pcgamess, fc7 and liblam.so.0 Solntsev Pasha (1554)

Wed Nov 7 '07 Re: pcgamess, fc7 and liblam.so.0 Alex Granovsky (1696)

Thu Oct 18 '07 DLC again: internal to cartesian convergence warning Richard (1438)

Sat Oct 20 '07 Re: DLC again: internal to cartesian convergence warning Alex Granovsky (2044)

Tue Oct 16 '07 Constrained Geometry optimization using cartesian coordinates mantey (1596)

Wed Oct 17 '07 Re: Constrained Geometry optimization using cartesian coordinates Alex Granovsky (1587)

Fri Oct 19 '07 Re^2: Constrained Geometry optimization using cartesian coordinates mantey (5410)

Tue Oct 9 '07 TDDFT/TDA memory Richard (1625)

Wed Oct 10 '07 Re: TDDFT/TDA memory Alex Granovsky (2471)

Mon Oct 1 '07 Feature request - meta-GGA DFT functionals Roman Zubatyuk (2836)

Mon Oct 1 '07 Re: Feature request - meta-GGA DFT functionals Alex Granovsky (3168)

Mon Oct 1 '07 Memory requiremetns for the new MP2 gradient code Roman Zubatyuk (6348)

Mon Oct 1 '07 Re: Memory requiremetns for the new MP2 gradient code Alex Granovsky (1425)

Wed Oct 3 '07 Re^2: Memory requiremetns for the new MP2 gradient code Roman Zubatyuk (1348)

Wed Oct 3 '07 Re^3: Memory requiremetns for the new MP2 gradient code Alex Granovsky (1447)

Sun Sep 30 '07 functions with angular momenta higher than g Dmitriy (1368)

Mon Oct 1 '07 Re: functions with angular momenta higher than g Alex Granovsky (1227)

Sat Nov 10 '07 Re^2: functions with angular momenta higher than g Richard (1337)

Mon Nov 12 '07 Re^3: functions with angular momenta higher than g Alex Granovsky (1489)

Mon Sep 24 '07 DLC and dihedral constraint Richard (1495)

Mon Sep 24 '07 Re: DLC and dihedral constraint Alex Granovsky (1516)

Sat Sep 22 '07 NMR GIAO Method Adam Sykes (1769)

Sat Sep 22 '07 Re: NMR GIAO Method Alex Granovsky (2842)

Sun Sep 23 '07 Re^2: NMR GIAO Method Adam Sykes (1667)

Mon Sep 17 '07 two quad machines cluster Zoran Matovic (1664)

Fri Sep 21 '07 Re: two quad machines cluster Alexei Popov (1535)

Sun Sep 9 '07 Linux or Windows; Xeon Quad or Dual core? Rudy (1534)

Tue Sep 11 '07 Re: Linux or Windows; Xeon Quad or Dual core? Alex Granovsky (2365)

Thu Sep 6 '07 Release of the final PC GAMESS version 7.1 Alex Granovsky (1568)
Fri Aug 31 '07 SCC-DFTB marcos Villarreal (1507)

Sat Sep 1 '07 Re: SCC-DFTB Alex Granovsky (1476)

Mon Aug 27 '07 Density of States in PC GAMESS Vitaliy Gorbenko (1708)

Mon Aug 27 '07 Re: Density of States in PC GAMESS Alex Granovsky (1803)

Sat Aug 4 '07 Problem with calculation of dipole transition moments Ilya Ioffe (1462)

Mon Aug 6 '07 Re: Problem with calculation of dipole transition moments Alex Granovsky (1432)

Sat Aug 4 '07 Unable to Project DLC Adam Sykes (1686)

Mon Aug 6 '07 Re: Unable to Project DLC Pedro Silva (1541)

Sat Aug 4 '07 Version of PC GAMESS Solntsev Pasha (1581)

Mon Aug 6 '07 Re: Version of PC GAMESS Alex Granovsky (1418)

Wed Jul 18 '07 Problems with DFT calculations Ricardo (1470)

Sun Jul 22 '07 Re: Problems with DFT calculations Alex Granovsky (1562)

Tue Jul 17 '07 create external basis set file for , ECP external basis input lirui (1661)

Sun Jul 22 '07 Re: create external basis set file for , ECP external basis input Alex Granovsky (1916)

Thu Aug 2 '07 Re^2: create external basis set file for , ECP external basis input Alex Granovsky (1637)

Tue Jul 10 '07 UDFT SCF convergence Mikhail Mikhailov (1697)

Sun Jul 22 '07 Re: UDFT SCF convergence Alex Granovsky (1952)

Sat Jul 7 '07 How many cores? Damodaran Krishnan (1751)

Sat Jul 7 '07 Re: How many cores? Alex Granovsky (1704)

Wed Jun 27 '07 mpirun - wasn't in the Linux version (pcgamess_linux_mpich_p4.zip) Dr Adrian Stevens (1512)

Thu Jun 28 '07 Re: mpirun - wasn't in the Linux version (pcgamess_linux_mpich_p4.zip) Alex Granovsky (1591)

Wed Jun 27 '07 Beta test program of the PC GAMESS v. 7.1 final RC is just started. Alex Granovsky (1709)
Tue Jun 26 '07 Is there PC-GAMESS version for intel Itanium 2 CPU? Denis Tarasov (1521)

Wed Jun 27 '07 Re: Is there PC-GAMESS version for intel Itanium 2 CPU? Alex Granovsky (1558)

Mon Jun 18 '07 GABEDIT Christopher Wilson (1964)
Thu Jun 7 '07 Basic Tutorial for PC GAMESS Kalju Kahn (2615)
Wed May 30 '07 Time Dependent DFT using GAMESS Aahana (2120)

Fri Jun 1 '07 Re: Time Dependent DFT using GAMESS Alex Granovsky (1871)

Sun May 20 '07 Beta version of JOB for Linux is available for download Alex Granovsky (1725)
Thu May 17 '07 Second-Order MRCI Kris (1528)

Thu May 17 '07 Re: Second-Order MRCI Alex Granovsky (2389)

Tue May 15 '07 PC GAMESS goes into idle state Roman Zubatyuk (1807)

Wed May 16 '07 Re: PC GAMESS goes into idle state Alex Granovsky (1750)

Mon May 14 '07 DFT settings for reference calculations Richard (1670)

Mon May 14 '07 Re: DFT settings for reference calculations Alex Granovsky (1661)

Wed May 9 '07 Cosmo in PC-Gamess Matthew (1770)

Thu May 10 '07 Re: Cosmo in PC-Gamess Alex Granovsky (1939)

Wed May 9 '07 Need more spheres for PCM Matthew (1846)

Thu May 10 '07 Re: Need more spheres for PCM Pedro Silva (1808)
Thu May 10 '07 Re: Need more spheres for PCM Alex Granovsky (1789)

Tue May 8 '07 TDDFT with or without TDA Pedro Silva (1843)

Thu May 10 '07 Re: TDDFT with or without TDA Alex Granovsky (2234)

Fri May 4 '07 ERROR: MEMORY REQUEST EXCEEDS MAXIMUM. greisen (2385)

Sat May 5 '07 Re: ERROR: MEMORY REQUEST EXCEEDS MAXIMUM. Alex Granovsky (1879)

Sun May 6 '07 Re^2: ERROR: MEMORY REQUEST EXCEEDS MAXIMUM. greisen (1685)

Sun May 6 '07 Re^3: ERROR: MEMORY REQUEST EXCEEDS MAXIMUM. Alex Granovsky (4164)

Thu May 10 '07 Re^4: ERROR: MEMORY REQUEST EXCEEDS MAXIMUM. greisen (1970)

Thu May 10 '07 Re^5: ERROR: MEMORY REQUEST EXCEEDS MAXIMUM. Alex Granovsky (3679)

Sun Apr 15 '07 DLC and nonvdw Richard (2163)

Tue Apr 17 '07 Re: DLC and nonvdw Alex Granovsky (3261)

Fri Mar 16 '07 using IFRZAT rabin rabe (2558)

Fri Mar 16 '07 Re: using IFRZAT Alex Granovsky (1985)

Mon Mar 19 '07 Re^2: using IFRZAT rabin rabe (1817)

Fri Mar 23 '07 Re^3: using IFRZAT Alex Granovsky (1943)

Mon Mar 5 '07 Simulation of reaction greisen (2141)

Sat Mar 17 '07 Re: Simulation of reaction Alex Granovsky (2095)

Mon Mar 5 '07 Another PC GAMESS parallel benchmarks Alex Granovsky (2149)
Mon Mar 5 '07 JOB - Macrolanguage for PC GAMESS - is available for download Alex Granovsky (2037)
Sat Mar 3 '07 NEW USER OF PCGAMESS neeraj misra (1945)

Sun Mar 4 '07 Re: NEW USER OF PCGAMESS Alex Granovsky (1779)

Fri Mar 2 '07 Upgrade to NBO 5.x James A Hoobler (2013)

Sun Mar 4 '07 Re: Upgrade to NBO 5.x Alex Granovsky (1718)
Sat Jan 5 '08 Re: Upgrade to NBO 5.x Alex Granovsky (1461)

Thu Mar 1 '07 TDDFT gradient Khimich (2000)

Sun Mar 4 '07 Re: TDDFT gradient Alex Granovsky (1897)

Wed Feb 21 '07 New PC GAMESS parallel benchmarks Alex Granovsky (1756)
Thu Jan 18 '07 Multiple-step job Dong Xu (1844)

Fri Jan 19 '07 Re: Multiple-step job Alex Granovsky (1691)

Fri Jan 12 '07 mp2 full core calculation Dong Xu (1797)

Fri Jan 12 '07 Re: mp2 full core calculation Alex Granovsky (2983)

Thu Jan 18 '07 Re^2: mp2 full core calculation Dong Xu (1784)

Fri Jan 19 '07 Re^3: mp2 full core calculation Alex Granovsky (2237)

Sat Dec 23 '06 Symmetry Problem Dong Xu (1993)

Sat Dec 23 '06 Re: Symmetry Problem Alex Granovsky (2968)

Thu Dec 21 '06 "FSF: fatal error no. 0xFFFFFFFB in sub PACKWRIT on unit 8" error in a MP2/cc-pVQZ job Dong Xu (2028)

Fri Dec 22 '06 Re: "FSF: fatal error no. 0xFFFFFFFB in sub PACKWRIT on unit 8" error in a MP2/cc-pVQZ job Alex Granovsky (3355)

Wed Dec 20 '06 Spin components of E(2) in MP2 calculation? Dong Xu (1847)

Thu Dec 21 '06 Re: Spin components of E(2) in MP2 calculation? Alex Granovsky (1687)

Sat Dec 23 '06 Re^2: Spin components of E(2) in MP2 calculation? Dong Xu (1602)

Sat Dec 23 '06 Re^3: Spin components of E(2) in MP2 calculation? Alex Granovsky (1547)

Wed Dec 20 '06 Questions about running PC GAMESS over MPI Dong Xu (2116)

Thu Dec 21 '06 Re: Questions about running PC GAMESS over MPI Alex Granovsky (2144)

Tue Dec 26 '06 Re^2: Questions about running PC GAMESS over MPI Dong Xu (2856)

Tue Dec 26 '06 Re^3: Questions about running PC GAMESS over MPI Alex Granovsky (1810)

Tue Dec 26 '06 Re^4: Questions about running PC GAMESS over MPI Dong Xu (1804)

Tue Dec 26 '06 Re^5: Questions about running PC GAMESS over MPI Alex Granovsky (2057)

Wed Dec 20 '06 PCGAMESS for Mac OS X? Carlos A. Trallero (1940)

Thu Dec 21 '06 Re: PCGAMESS for Mac OS X? Alex Granovsky (1746)

Sun Dec 14 '08 4:59pm Re^2: PCGAMESS for Mac OS X? Thomas Patko (999)

Mon Dec 11 '06 $elden Francisco Burgos (1589)

Sun Dec 17 '06 Re: $elden Alex Granovsky (1620)

Wed Dec 20 '06 Re^2: $elden Francisco Burgos (1494)

Thu Dec 21 '06 Re^3: $elden Alex Granovsky (1573)

Fri Dec 1 '06 Overlap Matrix Francisco Burgos (1954)

Fri Dec 1 '06 Re: Overlap Matrix Alex Granovsky (2182)

Thu Oct 26 '06 Quiestion about PES and atomoc basis Francisco Burgos (1920)

Thu Oct 26 '06 Re: Quiestion about PES and atomoc basis Alex Granovsky (1749)

Mon Oct 23 '06 Week interactions and levels of theory Solntsev Pasha (1721)

Wed Oct 25 '06 Re: Week interactions and levels of theory Alex Granovsky (1665)

Thu Oct 19 '06 P2P and MPI/LAM Carlos A. Trallero (1712)

Fri Oct 20 '06 Re: P2P and MPI/LAM Alex Granovsky (1747)

Wed Dec 20 '06 Re^2: P2P and MPI/LAM Dong Xu (1634)

Thu Dec 21 '06 Re^3: P2P and MPI/LAM Alex Granovsky (1803)

Thu Oct 12 '06 Check examXX.inp output Carlos A. Trallero (1626)

Thu Oct 12 '06 Re: Check examXX.inp output Alex Granovsky (1675)

Thu Oct 12 '06 PES with rsurface Francisco Burgos (2336)

Thu Oct 12 '06 Re: PES with rsurface Alex Granovsky (1995)

Sun Oct 8 '06 In the case of "too big system" for shells reordering Y. Matsubara (1539)

Sun Oct 8 '06 Re: In the case of "too big system" for shells reordering Alex Granovsky (1644)

Sun Oct 8 '06 Re^2: In the case of "too big system" for shells reordering Y. Matsubara (1466)

Sun Oct 8 '06 Re^3: In the case of "too big system" for shells reordering Alex Granovsky (1696)

Mon Oct 9 '06 Re^4: In the case of "too big system" for shells reordering Y. Matsubara (1505)

Mon Sep 25 '06 Surface and BSSE Solntsev Pasha (1804)

Tue Sep 26 '06 Re: Surface and BSSE Alex Granovsky (1971)

Tue Aug 29 '06 PCM model Pedro Silva (1887)

Tue Aug 29 '06 Re: PCM model Alex Granovsky (2071)

Fri Aug 18 '06 External basis set file Roman Zubatyuk (2066)

Fri Aug 18 '06 Re: External basis set file Alex Granovsky (3656)

Tue Aug 15 '06 New PC GAMESS benchmarks data Alex Granovsky (1830)

Tue Aug 15 '06 Re: New PC GAMESS benchmarks data Roman Zubatyuk (1573)

Tue Aug 15 '06 Re^2: New PC GAMESS benchmarks data Alex Granovsky (1542)

Tue Aug 29 '06 Re: New PC GAMESS benchmarks data Pedro Silva (1544)

Tue Aug 29 '06 Re^2: New PC GAMESS benchmarks data Alex Granovsky (1650)

Tue Aug 29 '06 Re^3: New PC GAMESS benchmarks data Pedro Silva (1662)

Mon Jul 31 '06 PC GAMESS ignores FVALUE? Roman Zubatyuk (1793)

Tue Aug 1 '06 Re: PC GAMESS ignores FVALUE? Alex Granovsky (3295)

Tue Nov 13 '12 7:57pm Re^2: PC GAMESS ignores FVALUE? Alexander Bednyakov (833)

Thu Nov 15 '12 7:59pm Re^3: PC GAMESS ignores FVALUE? Alex Granovsky (437)

Mon Jun 5 '06 Parallel MP2 gradient Alex Kargovsky (2196)

Mon Jun 5 '06 Re: Parallel MP2 gradient Alex Granovsky (2490)

Thu Jan 4 '07 Re^2: Parallel MP2 gradient Dong Xu (1526)

Fri Jan 5 '07 Re^3: Parallel MP2 gradient Alex Granovsky (1523)

Thu Jun 28 '07 Re^2: Parallel MP2 gradient Alex Granovsky (1322)

Sun May 28 '06 inputs for transition metal calculations silmar andrade (2014)

Tue May 30 '06 Re: inputs for transition metal calculations Alex Granovsky (2050)

Thu Aug 2 '07 Re^2: inputs for transition metal calculations Alex Granovsky (1569)

Fri May 26 '06 Welcome to the PC GAMESS discussion club! Alex Granovsky (2126)

Fri Jun 9 '06 Welcome to the PC GAMESS discussion club! Alex Granovsky (3149)