Analytic Gradients for Selected Configuration Interaction
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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