Selected Configuration Interaction in a Basis of Cluster State Tensor Products.
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DOI: 10.1021/acs.jctc.0c00141
Abstract: Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent advances have made… read more here.
Keywords: configuration interaction; selected configuration; cluster; sci ... See more keywords
Analytic Gradients for Selected Configuration Interaction
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01062
Abstract: We develop analytic gradients for selected configuration interaction wave functions. Despite all pairs of molecular orbitals now potentially having to be considered for the coupled perturbed Hartree–Fock equations, we show that degenerate orbital pairs belonging… read more here.
Keywords: selected configuration; configuration; configuration interaction; gradients selected ... See more keywords