### Abstract

This Letter proposes two schemes for the efficient evaluation of electron repulsion integrals required for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electrons and nuclei. Two schemes, i.e., fully analytical and hybrid schemes for analytical and numerical integrations, for the ECG-NOMO/Hartree-Fock theory are assessed. Illustrative applications of these schemes to two-electron diatomic molecules demonstrate that the ECG-NOMO/HF theory provides significantly accurate zero-point energies within 123.5 cm ^{-1} deviation when compared with the experimental data.

Original language | English |
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Pages (from-to) | 142-149 |

Number of pages | 8 |

Journal | Chemical Physics Letters |

Volume | 521 |

DOIs | |

Publication status | Published - 2012 Jan 10 |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*521*, 142-149. https://doi.org/10.1016/j.cplett.2011.11.023

**Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory.** / Nishizawa, Hiroaki; Hoshino, Minoru; Imamura, Yutaka; Nakai, Hiromi.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 521, pp. 142-149. https://doi.org/10.1016/j.cplett.2011.11.023

}

TY - JOUR

T1 - Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

AU - Nishizawa, Hiroaki

AU - Hoshino, Minoru

AU - Imamura, Yutaka

AU - Nakai, Hiromi

PY - 2012/1/10

Y1 - 2012/1/10

N2 - This Letter proposes two schemes for the efficient evaluation of electron repulsion integrals required for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electrons and nuclei. Two schemes, i.e., fully analytical and hybrid schemes for analytical and numerical integrations, for the ECG-NOMO/Hartree-Fock theory are assessed. Illustrative applications of these schemes to two-electron diatomic molecules demonstrate that the ECG-NOMO/HF theory provides significantly accurate zero-point energies within 123.5 cm -1 deviation when compared with the experimental data.

AB - This Letter proposes two schemes for the efficient evaluation of electron repulsion integrals required for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electrons and nuclei. Two schemes, i.e., fully analytical and hybrid schemes for analytical and numerical integrations, for the ECG-NOMO/Hartree-Fock theory are assessed. Illustrative applications of these schemes to two-electron diatomic molecules demonstrate that the ECG-NOMO/HF theory provides significantly accurate zero-point energies within 123.5 cm -1 deviation when compared with the experimental data.

UR - http://www.scopus.com/inward/record.url?scp=84855205615&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84855205615&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.11.023

DO - 10.1016/j.cplett.2011.11.023

M3 - Article

VL - 521

SP - 142

EP - 149

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -