A quasi-complete active space self-consistent field method

Haruyuki Nakano, Kimihiko Hirao

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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.

Original languageEnglish
Pages (from-to)90-96
Number of pages7
JournalChemical Physics Letters
Volume317
Issue number1-2
DOIs
Publication statusPublished - Jan 28 2000
Externally publishedYes

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All Science Journal Classification (ASJC) codes

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

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