On the performance of diagrammatic complete active space perturbation theory

Yoong Kee Choe, James P. Finley, Haruyuki Nakano, Kimihiko Hirao

研究成果: ジャーナルへの寄稿記事

5 引用 (Scopus)

抄録

The accuracy of the second-order diagrammatic complete active space perturbation was analyzed for the excited states of C2, H2O, CO and formamide. The study also probed the differences of the system with the ab initio and full configuration interaction (FCI) techniques along with the relative excitation energies.

元の言語英語
ページ(範囲)7773-7778
ページ数6
ジャーナルJournal of Chemical Physics
113
発行部数18
DOI
出版物ステータス出版済み - 11 8 2000
外部発表Yes

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Excitation energy
Carbon Monoxide
Excited states
perturbation theory
configuration interaction
excitation
perturbation
formamide
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

これを引用

On the performance of diagrammatic complete active space perturbation theory. / Choe, Yoong Kee; Finley, James P.; Nakano, Haruyuki; Hirao, Kimihiko.

:: Journal of Chemical Physics, 巻 113, 番号 18, 08.11.2000, p. 7773-7778.

研究成果: ジャーナルへの寄稿記事

Choe, Yoong Kee ; Finley, James P. ; Nakano, Haruyuki ; Hirao, Kimihiko. / On the performance of diagrammatic complete active space perturbation theory. :: Journal of Chemical Physics. 2000 ; 巻 113, 番号 18. pp. 7773-7778.
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