TY - JOUR
T1 - Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory
T2 - Incorporation of electron-electron correlation
AU - Nishizawa, Hiroaki
AU - Imamura, Yutaka
AU - Ikabata, Yasuhiro
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 , the Computational Materials Science Initiative (CMSI) Project of the MEXT, the Global Center Of Excellence (COE) ‘Practical Chemical Wisdom’ from the MEXT, a Waseda University Grant for Special Research Projects (Project Number: 2010B-156) and a project research grant for ‘Practical in-silico chemistry for material design’ from the Research Institute for Science and Engineering (RISE), Waseda University .
PY - 2012/4/23
Y1 - 2012/4/23
N2 - This Letter proposes a scheme to incorporate electron-electron (e-e) correlation for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electronic and nuclear states. The second order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles in the ECG-NOMO framework are adopted for evaluating the e-e correlation. Illustrative applications for dihydrogen, trihydrogen cation molecules, and their isotopomers confirm significant improvement for the total energies and zero-point energies.
AB - This Letter proposes a scheme to incorporate electron-electron (e-e) correlation for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electronic and nuclear states. The second order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles in the ECG-NOMO framework are adopted for evaluating the e-e correlation. Illustrative applications for dihydrogen, trihydrogen cation molecules, and their isotopomers confirm significant improvement for the total energies and zero-point energies.
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U2 - 10.1016/j.cplett.2012.02.070
DO - 10.1016/j.cplett.2012.02.070
M3 - Article
AN - SCOPUS:84859554573
SN - 0009-2614
VL - 533
SP - 100
EP - 105
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -