A Comparative Analysis of Hartree-Fock and Kohn-Sham Orbital Energies.
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 27, 1998
- Accession Number
- ADA343475
Entities
People
- Fakher Abu-awwad
- Peter Politzer
Organizations
- University of New Orleans