Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory

Authors

  • Yutaka Imamura,

    1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan
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  • Hiroyoshi Kiryu,

    1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan
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  • Hiromi Nakai

    Corresponding author
    1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan
    • Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan
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Abstract

A Colle-Salvetti (CS)-type electron–nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS-type correction is designed to satisfy the cusp condition for the electron–nucleus interaction. Since the CS-type correction is expressed in terms of the electron and nucleus densities, its evaluation is computationally feasible. Numerical assessment confirms that the CS-type correction performs well for the small G2 set. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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