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Theoretical Chemistry Accounts

, Volume 99, Issue 2, pp 83–87 | Cite as

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

  • Peter Politzer
  • Fakher Abu-Awwad
Regular article

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.

Key words: Hartree-Fock orbital energies Kohn-Sham orbital energies Ionization potentials 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • Peter Politzer
    • 1
  • Fakher Abu-Awwad
    • 1
  1. 1.University of New Orleans, Department of Chemistry, New Orleans, LA 70148, USAUS

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