Spin-Symmetry Projected Constrained Unrestricted Hartree-Fock.
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DOI: 10.1021/acs.jctc.5c00068
Abstract: We introduce an electronic structure approach for spin-symmetry breaking and restoration at the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores the broken spin symmetry inherent in spin-constrained-UHF determinants by employing a nonorthogonal configuration… read more here.
Keywords: constrained unrestricted; symmetry; projected constrained; hartree fock ... See more keywords