New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    11 Citations (Scopus)

    Abstract

    An algorithm for the rapid computation of electron repulsion integrals (ERI) over Gaussian basis functions based on accompanying coordinate expansion (ACE) formula was discussed. The algorithm used angular momentum reduced expression and introduced two types of recurrence relations to ACE formulas. It was found that the algorithm was suitable for calculation of ERI for the same exponent but different angular momentum functions. Analysis showed that the algorithm was capable of calculating ERIs with highly contracted Gaussian basis function.

    Original languageEnglish
    Pages (from-to)4050-4058
    Number of pages9
    JournalJournal of Chemical Physics
    Volume121
    Issue number9
    DOIs
    Publication statusPublished - 2004 Sep 1

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    expansion
    Electrons
    evaluation
    Angular momentum
    electrons
    angular momentum
    exponents

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

    New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula. / Kobayashi, Masato; Nakai, Hiromi.

    In: Journal of Chemical Physics, Vol. 121, No. 9, 01.09.2004, p. 4050-4058.

    Research output: Contribution to journalArticle

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