Third-order complete active space self-c
โ
Mark R. Hoffmann
๐
Article
๐
1993
๐
Elsevier Science
๐
English
โ 711 KB
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