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

Masato Kobayashi, Hiromi Nakai

研究成果: Article査読

11 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)4050-4058
ページ数9
ジャーナルJournal of Chemical Physics
121
9
DOI
出版ステータスPublished - 2004 9 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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