MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning

研究成果: ジャーナルへの寄稿記事

257 引用 (Scopus)

抄録

A quasidegenerate perturbation theory (QDPT) with Epstein-Nesbet partitioning based on MCSCF reference functions is presented. The formulas for CSF-based matrix operations are derived. They are applied to the systems BeH2 and CO, and compared with other methods. The potential energy curves agree well with those of the full-CI or MR-CI methods.

元の言語英語
ページ(範囲)372-378
ページ数7
ジャーナルChemical Physics Letters
207
発行部数4-6
DOI
出版物ステータス出版済み - 5 28 1993
外部発表Yes

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Carbon Monoxide
Potential energy
perturbation theory
potential energy
curves
matrices

All Science Journal Classification (ASJC) codes

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

これを引用

MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning. / Nakano, Haruyuki.

:: Chemical Physics Letters, 巻 207, 番号 4-6, 28.05.1993, p. 372-378.

研究成果: ジャーナルへの寄稿記事

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