Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces.
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DOI: 10.1021/acs.jctc.2c00740
Abstract: We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock… read more here.
Keywords: configuration interaction; non orthogonal; orthogonal configuration; metal surfaces ... See more keywords