ISSN:
1432-2234
Keywords:
Key words: Hartree-Fock orbital energies
;
Kohn-Sham orbital energies
;
Ionization potentials
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050307
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