A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies |
| |
Authors: | Peter Politzer Fakher Abu-Awwad |
| |
Affiliation: | (1) University of New Orleans, Department of Chemistry, New Orleans, LA 70148, USA, US |
| |
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. Received: 24 October 1997 / Accepted 31 October 1997 |
| |
Keywords: | : Hartree-Fock orbital energies Kohn-Sham orbital energies Ionization potentials |
本文献已被 SpringerLink 等数据库收录! |
|