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A CSF-based multireference coupled pair approximation

II. As a size consistent method in the scheme of multireference singly and doubly excited configuration interaction

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Summary

MRCPA (multireference coupled pair approximation) is formulated by the use of the wave operator formalism and Rayleigh-Schrödiner perturbation theory with special selection of the unperturbed part of the electronic Hamiltonian. By considering super molecule, it is shown that the theory is size consistent with the help of the new formalism. The method has been tested for three simple systems, H2O, FH, and O2.

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Authors and Affiliations

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

    Takeo Sakai

  2. Division of Natural Science, The University of Electro-Communications, 1-5-1, Chofugaoka, Chofu, 182, Tokyo, Japan

    Kiyoshi Tanaka

Authors
  1. Takeo Sakai
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  2. Kiyoshi Tanaka
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Sakai, T., Tanaka, K. A CSF-based multireference coupled pair approximation. Theoret. Chim. Acta 85, 451–461 (1993). https://doi.org/10.1007/BF01112984

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  • DOI: https://doi.org/10.1007/BF01112984

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