### 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 language | English |
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Pages (from-to) | 4050-4058 |

Number of pages | 9 |

Journal | Journal of Chemical Physics |

Volume | 121 |

Issue number | 9 |

DOIs | |

Publication status | Published - 2004 Sep 1 |

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### 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.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 121, no. 9, pp. 4050-4058. https://doi.org/10.1063/1.1778712

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TY - JOUR

T1 - New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

AU - Kobayashi, Masato

AU - Nakai, Hiromi

PY - 2004/9/1

Y1 - 2004/9/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=4644340694&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4644340694&partnerID=8YFLogxK

U2 - 10.1063/1.1778712

DO - 10.1063/1.1778712

M3 - Article

C2 - 15332950

AN - SCOPUS:4644340694

VL - 121

SP - 4050

EP - 4058

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

ER -