Browsing by Subject "State-specific method"

Now showing items 1-3 of 3

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 ...
Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree

Ray, S. S; Manna, S; Chaudhuri, R. K; Chattopadhyay, S (Taylor & Francis, 2017-05-19)

To obtain even qualitatively correct results of potential energy surfaces (PESs) of the ground and two lowest-lying excited singlet states of C2 is a difficult task due to the strong geometry-dependent closeness of these ...
State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

Chattopadhyay, S; Chaudhuri, R. K; Mahapatra, Uttam Sinha (John Wiley & Sons, 2015-05-12)

Adaptation of improved virtual orbitals (IVOs) in state‐specific multireference perturbation theory using Møller–Plesset multipartitioning of the Hamiltonian (IVO‐SSMRPT) is examined in which the IVO‐complete active space ...

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