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Compact method for calculating intermolecular interactions

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Abstract

The development of efficient methods for calculating intermolecular interactions (which are responsible for the existence of stable molecular associates, solvation shells, etc.) is a pressing problem of quantum chemistry. We propose a new method for correct calculations of intermolecular interactions, which is based on the solution of SCF equations with fractional occupation numbers. Calculating intermolecular interactions by this method does not require the use of exchange potentials in an explicit form. The method is intended primarily to describe the charge transfer between interacting subsystems. The calculations by this method are compact since the dimensions of matrix problems remain unchanged in the course of the numerical procedure.

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Authors
  1. O. Yu. Nikitin
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  2. B. K. Novosadov
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Additional information

V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 3, pp. 401–405, May–June, 1995.

Translated by I. Izvekova

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Nikitin, O.Y., Novosadov, B.K. Compact method for calculating intermolecular interactions. J Struct Chem 36, 363–367 (1995). https://doi.org/10.1007/BF02578520

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  • DOI: https://doi.org/10.1007/BF02578520

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