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Дата изменения: Fri Feb 3 17:31:30 2012 Дата индексирования: Mon Oct 1 19:47:34 2012 Кодировка: |
Presentation (pdf format) on the non-invariance of QD-NEVPT2 theory (September 29th, 2011).
Recent paper on XMCQDPT theory by Alex A. Granovsky. This article appeared in J. Chem. Phys. 134, 214113 (2011) and may be found here as well. Copyright © 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
In addition, archived Supplementary Materials with a few nasty typos in Table SI corrected can be found here.
Presentation (pdf format) on Conical Intersections and Multiconfiguration Quasi-Degenerate Perturbation Theories (June 2, 2010).
Presentation (pdf format) by Dr. Ilya Ryabinkin of MSU on the MCQDPT2 vs. XMCQDPT2 approach applied to modeling of low-lying excited states of ozone molecule (March 4, 2009).
Presentation (pdf format) on the XMCQDPT theory and its implementation within the PC GAMESS/Firefly (December 10, 2008).
Presentation (pdf format) on the state specific gradients for state-averaged MCSCF as implemented in the PC GAMESS/Firefly (November 12, 2008).
Presentation (pdf format) on the use of Sobolev inequality for 2-e integrals screening (November 15, 2006).
Second presentation (pdf format) on the large-scale MCQDPT2 code implementation (using resolvent fitting approach) in the PC GAMESS (November 1, 2006).
Presentation (pdf format) on the large-scale QC and QM/MM modeling using PC GAMESS (June 2006).
Presentation (pdf format) on the use of symmetry by the AO-driven CIS code as implemented in the PC GAMESS (February 15, 2006).
Presentation (pdf format) on the large-scale MCQDPT2 code implementation in the PC GAMESS (September 21, 2005).
Presentation (pdf format) on the large-scale MCSCF code implementation in the PC GAMESS (September 14, 2005).
Presentation (pdf format) on the general contaction basis sets support as implemented in PC GAMESS (May 4, 2005).
First and second PC GAMESS-related presentations on 10th EMEA Intel Academic Forum (May 2005).
Presentation (pdf format) on the large-scale parallel MP2 code as implemented in the PC GAMESS (May 2003).
Old presentation (in Russian) on the MP4 code implementation in the PC GAMESS (October 2000).
Presentation (pdf format) on the PC GAMESS optimization techniques, meeting with Intel's software engineers (November 1999, Intel, Hillsboro, Oregon).
Old presentation (pdf format) given on PC GAMESS BOF at SuperComputing'99 (November 1999, Portland, Oregon).