Off-diagonal constrained variations in open-shell SCF theory
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.
- Publication:
-
Molecular Physics
- Pub Date:
- 1967
- DOI:
- 10.1080/00268976700100621
- Bibcode:
- 1967MolPh..12..487B