Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT)

Haruyuki Nakano, Kimihiko Hirao, Mark S. Gordon

研究成果: ジャーナルへの寄稿記事

33 引用 (Scopus)

抄録

An analytic energy gradient method for second-order quasidegenerate perturbation theory with multiconfigurational self-consistent field reference functions (MC-QDPT) is derived along the lines of the response function formalism (RFF). According to the RFF, the gradients are calculated without solving coupled perturbed equations. Instead, it is necessary to solve seven sets of linear equations in order to determine Lagrangian multipliers, corresponding to four sets of parameter constraining conditions and three sets of additional parameter defining conditions in the Lagrangian. Just one of these linear equations is a large scale linear equation; the others are reducible to just partial differentiations or simple equations solvable by straightforward subroutines.

元の言語英語
ページ(範囲)5660-5669
ページ数10
ジャーナルJournal of Chemical Physics
108
発行部数14
DOI
出版物ステータス出版済み - 4 8 1998

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linear equations
Linear equations
self consistent fields
perturbation theory
gradients
formalism
subroutines
Gradient methods
Subroutines
multipliers
energy

All Science Journal Classification (ASJC) codes

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

これを引用

Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT). / Nakano, Haruyuki; Hirao, Kimihiko; Gordon, Mark S.

:: Journal of Chemical Physics, 巻 108, 番号 14, 08.04.1998, p. 5660-5669.

研究成果: ジャーナルへの寄稿記事

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