### 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 |

### ASJC Scopus subject areas

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

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## Cite this

*Chemical Physics Letters*,

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