Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules.

Abstract

In view of the initial success of the complete active space (CAS) based size-extensive state-specific multireference perturbation theory (SS-MRPT) [J. Phys. Chem. A 103, 1822 (1999)] for relatively diverse yet simple chemically interesting systems, in this paper, we present the computation of the potential energy curves (PEC) of systems with arbitrary… (More)
DOI: 10.1063/1.2952666

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@article{Mahapatra2008MolecularAO, title={Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules.}, author={Uttam Sinha Mahapatra and Sudip Chattopadhyay and Rajat K. Chaudhuri}, journal={The Journal of chemical physics}, year={2008}, volume={129 2}, pages={024108} }