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Browsing by Subject "Multireference perturbation theory"

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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 ...
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 ...
Multireference perturbation theory with improved virtualorbitals for radicals: More degeneracies, more problems

Ray, S. S; Manna, S; Ghosh, Anirban; Chaudhuri, R. K; Chattopadhyay, Sudip (WILEY-VCH Verlag GmbH & Co., 2019-02-15)

IVO‐SSMRPT is an affordable and accurate type of state‐specific multireference perturbation (SSMRPT) theory that adds dynamic correlation energy to improved virtual orbital (IVO) complete active space configuration interaction ...
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 ...
State-specific complete active space multireference Møller–Plesset perturbation approach for multireference situations: illustrating the bond breaking in hydrogen halides

Chattopadhyay, S; Mahapatra, U. S; Chaudhuri, R. K (Springer, 2012-04)

Assessment of the complete active space-based state-specific multireference Møller–Plesset perturbation theory, SS-MRMPPT, has been performed on the ground states of HX (X = F, Cl, and Br) systems through the computation ...
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 ...

Browsing by Subject "Multireference perturbation theory"

Browsing by Subject "Multireference perturbation theory"

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