DOI: 10.1063/1.465674. Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions

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

10.1063/1.465674

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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 MCSCF 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.

Bibliography

Nakano, H. (1993). Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions. The Journal of Chemical Physics, 99(10), 7983â7992.

Authors 1

Haruyuki Nakano (first)

References 42 Referenced 875

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 10:26 p.m.)
Indexed	1 day, 8 hours ago (Sept. 2, 2025, 6:35 a.m.)
Issued	31 years, 9 months ago (Nov. 15, 1993)
Published	31 years, 9 months ago (Nov. 15, 1993)
Published Print	31 years, 9 months ago (Nov. 15, 1993)

Funders 0

None

BibTeX

@article{Nakano_1993, title={Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions}, volume={99}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.465674}, DOI={10.1063/1.465674}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nakano, Haruyuki}, year={1993}, month=nov, pages={7983–7992} }

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