Generalized Hartree-Fock natural-orbital configuration-interaction (GHF NO CI) approach to unstable molecules: trimethylene

Kizashi Yamaguchi, Koji Ohta, Satoshi Yabushita, Takayuki Fueno

研究成果: Article査読

53 被引用数 (Scopus)

抄録

A configuration interaction (CI) method by use of natural orbitals (NO) derived from the generalized Hartree-Fock (GHF) solutions is proposed and applied to trimethylene as an example. It is found that the GHF NO CI method is equivalent to the traditional restricted HF (RHF) CI approach in the domain of weak correlation, and is similar to the generalized VB (GVB) CI method in the strong-correlation region. The GHF NO CI method thus seems to be promising for the study of the electronic structure of unstable molecules which are characterized by orbital and spin degeneracies.

本文言語English
ページ(範囲)555-559
ページ数5
ジャーナルChemical Physics Letters
49
3
DOI
出版ステータスPublished - 1977 8 1
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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