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.

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U2 - 10.1016/j.cplett.2011.11.023

DO - 10.1016/j.cplett.2011.11.023

M3 - Article

AN - SCOPUS:84855205615

VL - 521

SP - 142

EP - 149

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -