Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C2H4 - CH4 complexes

Yutaka Imamura, Hiromi Nakai

研究成果: Article

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Grid-based energy density analysis (EDA), in which numerical integration is performed for two-electron integrals by the pseudospectral method (Imamura et al., J. Chem. Phys. 2007, 126, 034103), is extended to correlated methods: second-order Møller-Plesset (MP2) perturbation and coupled-cluster singles and doubles (CCSD). Using EDA for MP2 and CCSD, we estimate atomic correlation energy differences and correlation energy density difference maps for C2H4-CH4 complexes. The analyses confirm that polarization and diffuse functions essentially contribute to the descriptions of weak interaction around the nuclei and in the area between C2H4 and CH4, respectively.

元の言語English
ページ(範囲)1555-1563
ページ数9
ジャーナルJournal of Computational Chemistry
29
発行部数10
DOI
出版物ステータスPublished - 2008 7 30

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

フィンガープリント Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C<sub>2</sub>H<sub>4</sub> - CH<sub>4</sub> complexes' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

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