Relativistic internally contracted multireference electron correlation methods.

Abstract

We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the basis of the four-component Dirac Hamiltonian, enabling accurate simulations of relativistic, quasi-degenerate… (More)
DOI: 10.1021/acs.jctc.5b00754

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@article{Shiozaki2015RelativisticIC, title={Relativistic internally contracted multireference electron correlation methods.}, author={Toru Shiozaki and Wataru Mizukami}, journal={Journal of chemical theory and computation}, year={2015}, volume={11 10}, pages={4733-9} }