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A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies

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Abstract.

Hartree-Fock and Kohn-Sham orbital energies, the latter computed with several different exchange/correlation functionals, are compared and analyzed for 12 molecules. The Kohn-Sham energies differ significantly from experimental ionization energies, but by amounts that are, for a given molecule and exchange/correlation functional, roughly the same for all of the valence orbitals. With the exchange/correlation functionals used, the energy of the highest occupied Kohn-Sham orbital does not approximate the corresponding ionization potential any better than do the other orbital energies.

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Authors and Affiliations

  1. University of New Orleans, Department of Chemistry, New Orleans, LA 70148, USA, , , , , , US

    Peter Politzer & Fakher Abu-Awwad

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  1. Peter Politzer
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  2. Fakher Abu-Awwad
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Received: 24 October 1997 / Accepted 31 October 1997

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Politzer, P., Abu-Awwad, F. A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies. Theor Chem Acc 99, 83–87 (1998). https://doi.org/10.1007/s002140050307

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  • DOI: https://doi.org/10.1007/s002140050307

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