A quasi-complete active space self-consistent field method

Haruyuki Nakano; Kimihiko Hirao

doi:10.1016/S0009-2614(99)01364-0

A quasi-complete active space self-consistent field method

Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journal › Article

42 Citations (Scopus)

Abstract

A multi-configuration self-consistent field method is proposed in which a quasi-complete active space, which is the product space of complete active spaces, is used as a variational space. The computational effort for wavefunctions is significantly reduced compared with the complete active space self-consistent field (CAS-SCF) method. Efficient formulae with segmented alpha and beta strings are derived. The scheme is tested on the spectroscopic constants and a potential energy curve of CO, the transition state barrier height of the reaction, H₂CO→H₂+CO, and the energy difference between trans- and cis-butadiene. The results are in good agreement with the corresponding CAS-SCF results.

Original language	English
Pages (from-to)	90-96
Number of pages	7
Journal	Chemical Physics Letters
Volume	317
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(99)01364-0
Publication status	Published - Jan 28 2000
Externally published	Yes

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All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Nakano, H., & Hirao, K. (2000). A quasi-complete active space self-consistent field method. Chemical Physics Letters, 317(1-2), 90-96. https://doi.org/10.1016/S0009-2614(99)01364-0

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AB - A multi-configuration self-consistent field method is proposed in which a quasi-complete active space, which is the product space of complete active spaces, is used as a variational space. The computational effort for wavefunctions is significantly reduced compared with the complete active space self-consistent field (CAS-SCF) method. Efficient formulae with segmented alpha and beta strings are derived. The scheme is tested on the spectroscopic constants and a potential energy curve of CO, the transition state barrier height of the reaction, H2CO→H2+CO, and the energy difference between trans- and cis-butadiene. The results are in good agreement with the corresponding CAS-SCF results.

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10.1016/S0009-2614(99)01364-0