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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

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Russian Chemical Bulletin Aims and scope

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.

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Authors and Affiliations

  1. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119992, Moscow, Russian Federation

    D. N. Laikov & Yu. A. Ustynyuk

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 804–810, March, 2005.

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Laikov, D.N., Ustynyuk, Y.A. PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing. Russ Chem Bull 54, 820–826 (2005). https://doi.org/10.1007/s11172-005-0329-x

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  • DOI: https://doi.org/10.1007/s11172-005-0329-x

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