Sinha Ray, Suvonil; Mahapatra, U. S; Chaudhuri, R. K; Chattopadhyay, S
(Elsevier B.V, 2017-11)
A second-order multireference perturbation theory, termed as IVO-SSMRPT which allows the use of
CASCI reference wave functions with improved virtual orbitals (IVO) for capturing static correlation
and state-specific ...