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 |
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ページ(範囲) | 4050-4058 |
ページ数 | 9 |
ジャーナル | Journal of Chemical Physics |
巻 | 121 |
号 | 9 |
DOI | |
出版ステータス | Published - 2004 9月 1 |
ASJC Scopus subject areas
- 物理学および天文学(全般)
- 物理化学および理論化学