Natural bond orbital-based energy density analysis for correlated methods: Second-order Møller-Plesset perturbation and coupled-cluster singles and doubles

Yutaka Imamura, Takeshi Baba, Hiromi Nakai

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Natural bond orbital-based energy density analysis (NBO-EDA), which split energies into atomic and bonding contributions, is proposed for correlated methods such as coupled-cluster singles and doubles (CCSD) and second-order Møller-Plesset (MP2) perturbation. Applying NBO-EDA for CCSD and MP2 to ethylene and the Diels-Alder reaction, we are successful in obtaining useful knowledge regarding electron correlation of π- and σ-type orbitals, and clarifying the difference of the reaction barriers and heat of reaction calculated by CCSD and MP2.

Original languageEnglish
Pages (from-to)1316-1325
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume108
Issue number8
DOIs
Publication statusPublished - 2008 Jul 1

Keywords

  • Coupled-cluster singles and doubles
  • Electron correlation
  • Energy density analysis
  • Natural bond orbital
  • Second-order Møller-Plesset perturbation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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