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

Hiromi Nakai, Masato Kobayashi

研究成果: Article査読

9 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)50-54
ページ数5
ジャーナルChemical Physics Letters
388
1-3
DOI
出版ステータスPublished - 2004 4 11

ASJC Scopus subject areas

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

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