Browsing by Subject "Electronic-Structure"

Now showing items 1-3 of 3

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 ...
Second-order state-specific multireference moller-plesset perturbation theory (SS-MRMPPT) applied to geometry optimization

Mahapatra, U. S; Chattopadhyay, S; Chaudhuri, R. K (American Chemical Society, 2010-03-18)

The performance of a numerically oriented gradient scheme for the previously introduced second-order state-specific multireference Moller-Plesset perturbation theory (SS-MRMPPT) has been tested to Compute certain geometrical ...
Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

Chattopadhyay, S; Chaudhuri, R. K; Mahapatra, U. S (Elsevier, 2010-05)

Improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient theory has been used to investigate geometrical parameters, vibrational frequencies and excitation energies of m-benzyne ...

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