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Showing 1 to 1 of 1 for “"non-orthogonal configuration interaction"”.
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On Symmetry of Multiple Self-Consistent-Field Hartree–Fock Solutions
It has long been known that the non-linearity of the Hartree–Fock (HF) equations necessitates the existence of multiple self-consistent-field (SCF) solutions. This is especially true for systems containing unpaired electrons, or electrons with high angular momenta, or both, in which many low-lying …