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
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research ‘KAKENHI 22655008’ from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan ; by the Nanoscience Program in the Next Generation Super Computing Project of the MEXT; by the Global Center Of Excellence (COE) ‘Practical Chemical Wisdom’ from the MEXT; by a Waseda University Grant for Special Research Projects (Project Number: 2010B-156) and by a project research grant for ‘Practical in-silico chemistry for material design’ from the Research Institute for Science and Engineering (RISE), Waseda University.
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
SN - 0009-2614
VL - 521
SP - 142
EP - 149
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -