Single-State Single-Reference and Multistate Multireference Zeroth-Order Hamiltonians in MS-CASPT2 and Conical Intersections.
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DOI: 10.1021/acs.jctc.9b00067
Abstract: Multistate complete active space second-order perturbation theory (MS-CASPT2) is one of the most successful quantum chemical methods for both static and dynamical correlations in photochemistry. In the literature, there are two definitions of the zeroth-order… read more here.
Keywords: state; order; conical intersections; caspt2 ... See more keywords