Chattopadhyay, S; Chaudhuri, R. K; Freed, K. F
(American Chemical Society, 2011-04)
The improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) method is a simplified CAS self-consistent field (SCF), CASSCF, method. Unlike the CASSCF approach, the IVO-CASCI method ...