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New generation of semiempirical methods of molecular modeling based on the theory of group functions

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Abstract

The semiempirical methods of modeling the molecular systems using the group function approximation for electronic structure calculations have been used by the author for many years. The review discusses the general structure of the semiempirical method that uses the group functions and the results obtained by the particular methods, namely, the crystal field effective Hamiltonian method designed for systems containing transition metal ions and methods based on the strictly local geminal approximation designed for modeling the “organic” molecules.

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  1. Faculty of Chemistry, Moscow State University. L. Ya. Karpov Physicochemical Research Institute, Moscow

    A. L. Chugreev

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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, Supplement, pp. S39–S62, 2007.

Original Russian Text Copyright © 2007 by A. L. Chugreev

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Chugreev, A.L. New generation of semiempirical methods of molecular modeling based on the theory of group functions. J Struct Chem 48 (Suppl 1), S32–S54 (2007). https://doi.org/10.1007/s10947-007-0148-z

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