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
AN - SCOPUS:84855205615
VL - 521
SP - 142
EP - 149
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -