期刊
JOURNAL OF CHEMICAL PHYSICS
卷 114, 期 20, 页码 8789-8795出版社
AMER INST PHYSICS
DOI: 10.1063/1.1364676
关键词
-
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据