Chattopadhyay, Sudip; Chaudhuri, R. K; Mahapatra, Uttam Sinha
(John Wiley & Sons, 2011-10)
We present improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) and IVO-CASCI-based multireference Møller–Plesset perturbation theory (MRMPPT) calculations with an aim to elucidate ...