Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory: Incorporation of electron-electron correlation

Hiroaki Nishizawa, Yutaka Imamura, Yasuhiro Ikabata, Hiromi Nakai

研究成果: Article

13 引用 (Scopus)

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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.

元の言語English
ページ(範囲)100-105
ページ数6
ジャーナルChemical Physics Letters
533
DOI
出版物ステータスPublished - 2012 4 23

ASJC Scopus subject areas

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

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