A Comparative Analysis of Hartree-Fock and Kohn-Sham Orbital Energies.
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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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.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy