A state-selective generalized Van Vleck perturbation theory (GVVPT), correct through third order, for the determination of the electronic structure of polyatomic molecules is presented. The method adapts Kirtman's GVVPT for use with complete active space self-consistent field (CASSCF), and orthogona
✦ LIBER ✦
Second-order perturbation theory with a complete active space self-consistent field reference function
✍ Scribed by Andersson, Kerstin; Malmqvist, Per-Åke; Roos, Björn O.
- Book ID
- 117990835
- Publisher
- American Institute of Physics
- Year
- 1992
- Tongue
- English
- Weight
- 947 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.462209
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