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Elsevier, Chemical Physics Letters, 1-2(317), p. 90-96, 2000

DOI: 10.1016/s0009-2614(99)01364-0

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A quasi-complete active space self-consistent field method

Journal article published in 2000 by Haruyuki Nakano ORCID, Kimihiko Hirao
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.