Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 114, Issue 20, Pages 8789-8795Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1364676
Keywords
-
Ask authors/readers for more resources
Exact local exchange potentials are computed for the diatomic molecules N-2, O-2, and CO, based on expansions in terms of molecular orbitals. Kohn-Sham orbitals and orbital energies are obtained for the exact exchange potentials, with correlation effects neglected. The ionization potential is in all cases found to be accurately predicted by the orbital energy of the highest occupied orbital. Limited configuration interaction calculations are performed based on the Kohn-Sham orbitals, and are found to yield accurate excitation energies for a series of singly excited states, in particular for N-2 and CO. Clearly inferior results are obtained from similar calculations by use of Hartree-Fock orbitals. Thus Kohn-Sham orbitals obtained with exact exchange potentials tend to have an interesting potential as basis for sophisticated many-body methods. (C) 2001 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available