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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1555-1563
Number of pages9
JournalJournal of Computational Chemistry
Volume29
Issue number10
DOIs
Publication statusPublished - 2008 Jul 30

Keywords

  • CH-CH complex
  • Coupled-cluster theory
  • Energy density analysis
  • Second-order Møller-Plesset perturbation theory
  • Van der Waals interaction

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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