Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions

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A quasidegenerate perturbation theory based on multiconfigurational self-consistent-field (MCSCF) reference functions is derived. The perturbation theory derived here is for multistate, where several MGSCF functions obtained by the state-averaged MCSCF method are used as the reference and an effective Hamiltonian is constructed by perturbation calculation. The energies of states interested in are obtained simultaneously by diagonalization of the effective Hamiltonian. An explicit formula of the effective Hamiltonian through second order is derived as well as general formalism, and is applied to calculate potential curves of the system H2, Be-H2, CO, NO, BN, and LiF. The results agree well with those of full configuration interaction or multireference single and double excitation configuration interaction methods for both the ground and the excited states.

元の言語英語
ページ(範囲)7983-7992
ページ数10
ジャーナルThe Journal of Chemical Physics
99
発行部数10
DOI
出版物ステータス出版済み - 1 1 1993
外部発表Yes

All Science Journal Classification (ASJC) codes

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

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