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Method of calculation of electron states in large molecules using one-center functions of fragments

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Abstract

A method of calculation of electron states in large molecules is proposed on the basis of the linear combinations of one-center functions of fragments with their interactions subsequently taken into account. It is shown that the computing procedure can be implemented similarly to the conventional one using LCAO.

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Authors and Affiliations

  1. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow, 117975, Russia

    L. A. Gribov

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  1. L. A. Gribov
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Correspondence to L. A. Gribov.

Additional information

Original Russian Text © L.A. Gribov, 2016, published in Doklady Akademii Nauk, 2016, Vol. 471, No. 6, pp. 655–657.

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Gribov, L.A. Method of calculation of electron states in large molecules using one-center functions of fragments. Dokl. Phys. 61, 583–585 (2016). https://doi.org/10.1134/S1028335816120119

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  • DOI: https://doi.org/10.1134/S1028335816120119

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