PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing |
| |
Authors: | D. N. Laikov Yu. A. Ustynyuk |
| |
Affiliation: | (1) Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119992 Moscow, Russian Federation |
| |
Abstract: | ![]() Main characteristics are described of the PRIRODA quantum-chemical program suite designed for the study of complex molecular systems by the density functional theory, at the MP2, MP3, and MP4 levels of multiparticle perturbation theory, and by the coupled-cluster single and double excitations method (CCSD) with the application of parallel computing. A number of examples of calculations are presented.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 804–810, March, 2005. |
| |
Keywords: | quantum chemistry molecular systems parallel computing DFT MP2 MP3 MP4 and CCSD methods |
本文献已被 SpringerLink 等数据库收录! |
|