Accession Number:

ADA343475

Title:

A Comparative Analysis of Hartree-Fock and Kohn-Sham Orbital Energies.

Descriptive Note:

Technical rept.,

Corporate Author:

NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1998-04-27

Pagination or Media Count:

15.0

Abstract:

Hartree-Fock and Kohn-Sham orbital energies, the latter computed with several different exchange correlation functionals are compared and analyzed for twelve 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.

Subject Categories:

  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE