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*

*この研究の対応する著者

研究成果: Article査読

12 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1555-1563
ページ数9
ジャーナルJournal of Computational Chemistry
29
10
DOI
出版ステータスPublished - 2008 7 30

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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。これらがまとまってユニークなフィンガープリントを構成します。

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