Browsing by Subject "Brillouin-Wigner"

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Investigation of low-lying states of oxygen molecule via second-order multireference perturbation theory: a state-specific approach

Chattopadhyay, S; Mahapatra, U. S; Chaudhuri, R. K (American Chemical Society, 2009-05-21)

The relative performance of four variants of the Moller-Plesset (MP) partitioning (using different diagonal one-electron unperturbed Hamiltonian, H-0) based state-specific multireference perturbation theory (SS-MRPT) [termed ...
Study of the ground state dissociation of diatomic molecular systems using state-specific multireference perturbation theory: a Brillouin-Wigner scheme

Mahapatra, U. S; Chattopadhyay, S; Chaudhuri, R. K (American Chemical Society, 2010-03)

The size-extensive second-order state-specific (or single root) multireference (MR) perturbation theory (SS-MRPT) in the Brillouin-Wigner (BW) form using Moller-Plesset perturbative evaluations of orders up to 2 [termed ...

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