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September 1, 1972The Journal of Chemical Physics158 citations

Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory

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EDErnest R. Davidson

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Abstract

The traditional Roothaan-Hartree-Fock orbitals are not invariant under changes in the partitioning of the Hamiltonian into one and two body operators. This arbitrariness may be exploited to derive canonical orbitals adapted to specific application in spectroscopy or in correlation energy calculations.

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Ernest R. Davidson (1972) studied this question.

synapsesocial.com/papers/6a1fdd9275fc4a116b2e3bbehttps://doi.org/10.1063/1.1678521
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