Off-diagonal constrained variations in open-shell SCF theory
- 1 January 1967
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 12 (5) , 487-492
- https://doi.org/10.1080/00268976700100621
Abstract
The formalism for the off-diagonal constrained variation method is developed for open-shell SCF theory. New self-consistent pseudoeigenvalue equations are derived. The imposed constraints can be either theoretical, based on the off-diagonal hypervirial theorems, or semi-empirical, obtained by requiring that calculated transition dipoles should agree with experimental values.Keywords
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