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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
Institution:(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
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