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1. Firefly discussion pages
. Learn how to ask questions correctly . You can [ register ], change your [ e-mail ] notification or any of your [ registration ] options. 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) .
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Ссылки http://classic.chem.msu.su/gran/gamess/forum/discussion.html -- 1290.5 Кб -- 09.04.2016
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2. http://classic.chem.msu.su/gran/gamess/DFT_and_DFT-D.pdf
... Phys. Lett. ... 1,7 2,7 1,8 2,8 1,36 2,36 2,37,36 5,37,36 SP81LDA BP81LDA BP86 PBEP86 SLYP BLYP GLYP MPW91LYP OLYP XLYP Slater exchange , Lee-Yang-Parr 1988 correlation Becke 1988 exchange , Lee-Yang-Parr 1988 correlation Gill 1996 exchange , Lee-Yang-Parr 1988 correlation Modified Perdew-Wang 91 exchange , Lee-Yang-Parr 1988 correlation OPTX exchange , Lee-Yang-Parr 1988 correlation Extended exchange functional (a combination of Slater ... J. Phys., 58, 1200-1211 (1980) 8. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/DFT_and_DFT-D.pdf -- 660.7 Кб -- 11.12.2015
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3. Firefly Documentation
... Create a text file named INPUT in the current directory that looks something like this (note all input keywords starting with $ sign are preceeded by a single blank character at the beginning of each line!): $contrl scftyp=RHF runtyp= ENERGY mplevl=2 units=ANGS icharg=0 mult=1 $ end $system timlim=30 memory=500000 $ end $basis gbasis=N31 ngauss=6 ndfunc=1 nffunc=0 npfunc=1 diffsp=.TRUE. $ end $guess guess=huckel $ ... Download Firefly sample input files . ... PC GAMESS version 5.2. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/manuals.html -- 4.4 Кб -- 07.12.2015
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4. Firefly News
... Firefly binaries at the Downloads section of the Firefly Homepage were upgraded to version 8.1.1, build # 9295. ... The PC GAMESS/Firefly binaries at the Downloads section of the PC GAMESS/Firefly Homepage were upgraded to version 7.1.F, build # 5211. ... December 21, 2008. ... The new official PC GAMESS release called "Firefly", version 7.1.C (i.e., 7.1.12 decimal), build # 5014, has just been made publicly available at the Downloads section of the PC GAMESS Homepage. ... December 23, 2007. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/news.html -- 20.8 Кб -- 07.12.2015
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5. Firefly for Mac OS X: main page
... Parallel jobs run on SMP/multi-core hardware without additional software. ... New drag and drop job submission applications make running jobs significantly easier and more intuitive than most other ab-initio computational chemistry programs on the Mac platform. Just drag and drop your input file on to the appropriate run application for the number of CPU cores desired (or double-click and select) and your job will simply launch and open the output in a suitable text editor. ... Firefly forum . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx.html -- 10.0 Кб -- 29.11.2015
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6. Firefly and PC GAMESS Version History
This version of Firefly is primary a bugfix release to version 8.1.0. The list of changes is as follows: . ... Other changes . Performance-related improvements to MCQDPT and XMCQDPT2 code. ... Improved performance of threaded code with all presently known issues fixed . ... Improved support of Lustre and other non-local filesystems with all presently known compatibility issues resolved . ... Improved MP4 code with CUDA support. ... Linux/MPICH version of PC GAMESS now uses ssh by default. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/history.html -- 19.1 Кб -- 03.09.2015
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7. Firefly Home Page
Firefly (previously known as the PC GAMESS) is a freely available ab initio and DFT computational chemistry program developed to offer high performance on Intel-compatible x86, AMD64, and EM64T processors. ... At moment, Firefly includes no more than 5% of the legacy code. ... Firefly is freely available for all main PC operating systems: Windows, Linux, and Mac OS X. Firefly supports various Windows versions including Windows 8, Windows 7, Windows Server 2008, Vista, 2003, XP, 2000, NT, and 98/Me. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/pcgamess_home.html -- 10.8 Кб -- 03.09.2015
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8. Firefly and PC GAMESS Google Search Page
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Ссылки http://classic.chem.msu.su/gran/gamess/pcg_search.html -- 2.1 Кб -- 23.06.2015
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9. Firefly and PC GAMESS Related Links
Luceat Runscripts and GUI . RUNpcg Runscripts and GUI . ... Ascalaph and Ascalaph Quantum . BatMaker for Firefly and PC GAMESS gracefully donated by Dr. Grigoriy Zhurko is a simple tool to create batch script containing multiple Firefly or PC GAMESS jobs under Windows, intended mainly for novice users. Datagam is a tool for extracting data from output or punch files produced by GAMESS (US), PC GAMESS or FireFly packages. Gaussian Basis Set Order Form ...
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Ссылки http://classic.chem.msu.su/gran/gamess/related.html -- 3.3 Кб -- 25.02.2015
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10. PC GAMESS/Firefly DOCUMENTATION - TDDFT
PC GAMESS/Firefly TIME DEPENDENT DENSITY FUNCTIONAL THEORY MODULE $TDDFT group required when CITYP=TDDFT (note that CITYP=TDDFT requires DFTTYP to be set in $CONTRL) Current implementation allows the use of only R-DFT references, but can pick up both singlet and triplet excited states. ... The default for n is the number of chemical core orbitals. ... ALTER - flag to modify internal logic of Davidson diagonalization code to use dynamic number of trial vectors. ... PC GAMESS/Firefly' NBO code . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/tddft.html -- 8.2 Кб -- 23.08.2014
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11. Notes on some of Firefly's specific features
OS/2 Specific Note: large files support . Linux Specific Note: output files . ... Firefly input preprocessing sample. ... Fast Two-electron Integral Code . ... Additional documentation on DFT and DFT-D for Firefly version 8.0.0 and onwards. ... Firefly version 8.0.0 and onwards numerical gradient code documentation . ... Documentation on the Firefly version 8.0.0 and onwards XP and extended XP parallel execution modes . ... Parallel Linux Instructions: list of supported MPI implementations . ...
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Ссылки http://classic.chem.msu.su/gran/gamess/readme.html -- 6.4 Кб -- 23.08.2014
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12. Firefly capabilities
... Geometry optimization can be performed with analytical gradients at the HF, MP2, CI, DFT, TDHF, and TDDFT levels. ... The table below summarizes the current main capabilities of Firefly : Wavefunction RHF UHF ROHF GVB MCSCF Semiempirical SCF dm dm dm dm - SCF energy cdp cdp cdp cdp cdp SCF gradient cdp cdp cdp cdp cdp SCF Analytical Hessian cdp * - cdp * cdp * - DFT energy cdp cdp cdp - - DFT gradient cdp cdp ...
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Ссылки http://classic.chem.msu.su/gran/gamess/capabilities.html -- 5.5 Кб -- 07.03.2014
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13. Firefly DOCUMENTATION - command line arguments
All Firefly versions can take optional command line arguments. ... firefly [optional command line options in any order] [optional list of working directories] . ... The list of most widely used command line options is given below: . ... Disables validity check of the command line arguments (e.g., check for valid names of files and directories, etc...) passed to Firefly. ... However, if this option is not given, one must provide the list of working directories when running Firefly in parallel mode. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/comm_line.html -- 9.4 Кб -- 14.09.2013
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14. Firefly downloads area terms of use
Firefly Quantum Chemistry Package Download Area Terms of Use . ... The VISITOR is any individual, research group, institution or organization, or agent who downloads any files or archives containing Firefly Quantum Chemistry Package distribution files ( DISTRIBUTION ) from the Firefly Quantum Chemistry Package Download page(s). ... The copyright and other intellectual property rights in the DISTRIBUTION are the property of the Firefly Project Team. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/downloads.html -- 14.6 Кб -- 07.09.2013
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15. How to run Firefly under Linux?
First, unpack the inner rar archive using installation password, and then allow execution of the Firefly binaries: . chmod a+x ./firefly8 . You should have a file named "input" in the current directory containing the input information for the Firefly. ... or ./firefly8 -o test.out . All the temporary files will be created in the current directory, so if you want to run several Firefly jobs simultaneously, you should run them in different directories. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/introlinux.html -- 3.1 Кб -- 05.09.2013
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16. Firefly Frequently Asked Questions
... Precompiled binaries that run on different operating systems: Windows, Linux, and Mac OS X are provided as compressed ZIP files. ... A3.Two changes that are required to get Firefly for Windows to run SMP parallel jobs on a single machine type setup: . ... On Windows XP and Windows 2000 using the NTFS file system, Firefly can handle large files, although with minor limitations . ... You should always run Firefly in the command prompt window (or using a batch file). ...
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Ссылки http://classic.chem.msu.su/gran/gamess/faq.html -- 15.0 Кб -- 05.09.2013
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17. How to run Firefly under Windows?
First, unpack the inner rar archive using installation password . You should have a file named "input" in the current directory containing the input information for Firefly. ... All temporary files will be created in the current directory, so if you want to run several Firefly jobs simultaneously, you should run them in different directories. ... Probably, you will write some batch ( .bat or .cmd file) to delete these files, create input, and run Firefly with I/O redirection. ...
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Ссылки http://classic.chem.msu.su/gran/gamess/intro.html -- 2.9 Кб -- 04.09.2013
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18. http://classic.chem.msu.su/gran/gamess/xmcqdpt_intro.pdf
... Essentially, all three theories define approximations to the 33,37 exact effective Hamiltonian acting within a model space i.e., a subspace spanned by the selected CI roots. ... In the case of MCQDPT2, "perturbers" are simply all possible individual CSFs or Slater determinants not belonging to CASCI space and obtained applying single and double excitations individually to every CSF (determinant) entering reference states. ... Use XMCQDPT2 rather than MCQDPT2 2. ... Phys. 134, 214113 (2011). ...
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Ссылки http://classic.chem.msu.su/gran/gamess/xmcqdpt_intro.pdf -- 743.2 Кб -- 31.01.2013
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19. http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Quick_Start_Guide_Rev4.pdf
... Fixed error checking subroutine for all Drag & Drop Applications to ensure that user does not run job on more than the number of cores present. ... The main seven native Mac applications located in the root of the RUN - FIREFLY - JOBS folder are: Run - Firefly - Job -1-Core Run - Firefly - Job -2-Cores Run - Firefly - Job -4-Cores Run - Firefly - Job -8-Cores Run - Firefly - Job -Interactive Run - Firefly - Job -Interactive-Batch runfireflymac.sh STOP- FIREFLY - ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Quick_Start_Guide_Rev4.pdf -- 659.4 Кб -- 06.01.2013
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20. http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Install_Notes_Usage_Guide_Rev4.pdf
... Fixed error checking subroutine for all Drag & Drop Applications to ensure that user does not run job on more than the number of cores present. ... The main seven native Mac applications located in the root of the RUN - FIREFLY - JOBS folder are: Run - Firefly - Job -1-Core Run - Firefly - Job -2-Cores Run - Firefly - Job -4-Cores Run - Firefly - Job -8-Cores Run - Firefly - Job -Interactive Run - Firefly - Job -Interactive-Batch runfireflymac.sh STOP- FIREFLY - ...
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Ссылки http://classic.chem.msu.su/gran/gamess/macosx/Mac_OS_X_Firefly-Install_Notes_Usage_Guide_Rev4.pdf -- 689.8 Кб -- 06.01.2013
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