New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm

Hiromi Nakai, Masato Kobayashi

    Research output: Contribution to journalArticle

    9 Citations (Scopus)

    Abstract

    We propose a new algorithm for the rapid evaluation of electron repulsion integrals over Gaussian type orbitals, termed elementary basis algorithm (EBA). In the EBA, the information of the atomic basis functions is divided into two parts: an elementary and an atomic basis part. In the conventional algorithm, all information is assigned to atoms, which requires that all computations must be performed in the atomic loops. In the EBA, computations can be partly carried out in the elementary loops. We apply the EBA to the accompanying coordinate expansion method of Ishida.

    Original languageEnglish
    Pages (from-to)50-54
    Number of pages5
    JournalChemical Physics Letters
    Volume388
    Issue number1-3
    DOIs
    Publication statusPublished - 2004 Apr 11

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    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

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