Orthogonality-constrained SCF theory for singlet states with two open shells of equal symmetry
作者:
Rolf Manne,
Knut Fægri,
期刊:
Molecular Physics
(Taylor Available online 1977)
卷期:
Volume 33,
issue 1
页码: 53-61
ISSN:0026-8976
年代: 1977
DOI:10.1080/00268977700103041
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The problem of calculating singlet states with two non-degenerate singly occupied orthogonality-constrained orbitals is investigated. The generalized Brillouin condition of Levy and Berthier leads to problems of accuracy and convergence and may even yield energies far below a variational upper bound. An alternative condition is formulated requiring the cancellation of energy contributions from the interaction with single excitations between the open shells. In calculations using this condition accuracy and convergence is considerably improved although strict upper bounds to the energy are not obtained. Test calculations for some simple molecules show the utility of the new method.
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