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A method of incorporating quadruple correction in the scheme of multi-reference singly and doubly excited configuration interaction — a CSF based coupled pair approximation

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Summary

We develop an approximate size consistent method within a framework of the multi-reference configuration interaction scheme. The Rayleigh-Schrödinger perturbation theory is employed with a specific selection of the unperturbed part of the electronic Hamiltonian. The second order energy is obtained by a set of equations similar to the quasidegenerate variational perturbation theory of Cave and Davidson. The approximate fourth order energy is obtained by solving a set of equations similar to the coupled electron pair approximation (CEPA). The method has been tested for two simple systems, BeH2 and N2, and the results are quite encouraging.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Hokkaido University, 060, Sapporo, Japan

    Kiyoshi Tanaka, Takeo Sakai & Hidemi Terashima

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  1. Kiyoshi Tanaka
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  2. Takeo Sakai
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  3. Hidemi Terashima
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Tanaka, K., Sakai, T. & Terashima, H. A method of incorporating quadruple correction in the scheme of multi-reference singly and doubly excited configuration interaction — a CSF based coupled pair approximation. Theoret. Chim. Acta 76, 213–225 (1989). https://doi.org/10.1007/BF00532005

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  • DOI: https://doi.org/10.1007/BF00532005

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