An SCF method for hole states
- 15 July 1976
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (2) , 609-613
- https://doi.org/10.1063/1.433118
Abstract
An SCF method is derived for doublet states with one vacancy in an orbital within the occupied manifold (hole states). This method gives an upper bound to an excited state energy. Hence it is a stable procedure which is bounded from below and cannot collapse to a lower energy SCF state. This new procedure is compared with several other open‐shell SCF procedures which have been advocated for the ground doublet state.Keywords
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