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The Ensemble Ghost Interaction in Fractional-Occupation Hartree-Fock: Occupation Covariance, Pair Rank, and Prescribed Ensembles of Determinants
Fractional Occupation Number unrestricted Hartree-Fock (FON-UHF) evaluates the UHF functional on a density matrix with non-integer occupations. Sector-Averaged UHF (SA-UHF) averages the energies of a prescribed ensemble of determinants, possibly from different particle-number sectors, on common orbi
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