Browsing by Subject "Barrier height"

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Combined complete active space configuration interaction and perturbation theory applied to conformational energy prototypes: Rotation and inversion barriers

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 ...
Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene

Mahapatra, U. S; Chattopadhyay, S; Chaudhuri, R. K (John Wiley & Sons, Inc, 2011-01)

The complete active space spin-free state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) based on the Rayleigh-Schrödinger expansion has proved to be very successful in describing electronic states ...

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