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

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)100-105
Number of pages6
JournalChemical Physics Letters
Volume533
DOIs
Publication statusPublished - 2012 Apr 23

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Electron correlations
Molecular orbitals
molecular orbitals
orbitals
Electrons
Cations
electrons
Molecules
zero point energy
perturbation theory
cations
electronics
molecules
energy

ASJC Scopus subject areas

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

Cite this

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abstract = "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 M{\o}ller-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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AU - Nishizawa, Hiroaki

AU - Imamura, Yutaka

AU - Ikabata, Yasuhiro

AU - Nakai, Hiromi

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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JF - Chemical Physics Letters

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