A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals

Kazushi Sorakubo, Takeshi Yanai, Kenichi Nakayama, Muneaki Kamiya, Haruyuki Nakano, Kimihiko Hirao

研究成果: Contribution to journalArticle査読

2 被引用数 (Scopus)

抄録

A density functional theory method using partially fixed molecular orbitals (PFMOs) is presented. The PFMOs, which have some fixed molecular orbital coefficients and are non-orthogonal, are a generalization of the extreme localized orbitals (ELMOs) of Couty, Bayse, and Hall (1997) Theor Chem Acc 97:96. A non-orthogonal Kohn-Sham method with these PFMOs is derived, and is applied to molecular calculations on the ionization potential of pyridine, the energy difference between cis- and trans-butadiene, the reaction barrier height of the cyclobutene-cis-butadiene interconversion, and the potential energy curve of the hydrogen shift reaction of hydroxycarbene to formaldehyde. The PFMO Kohn-Sham method reproduces well the results of the full Kohn-Sham method without having a restriction on the molecular orbital coefficients. The difference is less than 0.1 eV in the ionization potential and about 0.1 kcal/mol in the barrier height and in the potential energy calculations.

本文言語英語
ページ(範囲)328-337
ページ数10
ジャーナルTheoretical Chemistry Accounts
110
5
DOI
出版ステータス出版済み - 12 1 2003
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理化学および理論化学

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