### 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 language | English |
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Pages (from-to) | 50-54 |

Number of pages | 5 |

Journal | Chemical Physics Letters |

Volume | 388 |

Issue number | 1-3 |

DOIs | |

Publication status | Published - 2004 Apr 11 |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*388*(1-3), 50-54. https://doi.org/10.1016/j.cplett.2004.02.070

**New algorithm for the rapid evaluation of electron repulsion integrals : Elementary basis algorithm.** / Nakai, Hiromi; Kobayashi, Masato.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 388, no. 1-3, pp. 50-54. https://doi.org/10.1016/j.cplett.2004.02.070

}

TY - JOUR

T1 - New algorithm for the rapid evaluation of electron repulsion integrals

T2 - Elementary basis algorithm

AU - Nakai, Hiromi

AU - Kobayashi, Masato

PY - 2004/4/11

Y1 - 2004/4/11

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=1842473663&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1842473663&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2004.02.070

DO - 10.1016/j.cplett.2004.02.070

M3 - Article

AN - SCOPUS:1842473663

VL - 388

SP - 50

EP - 54

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -