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

研究成果: Article査読

11 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1316-1325
ページ数10
ジャーナルInternational Journal of Quantum Chemistry
108
8
DOI
出版ステータスPublished - 2008 7 1

ASJC Scopus subject areas

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

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