Self-Consistent Perturbation Theory. II. Extension to Open Shells
- 1 December 1968
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 49 (11) , 4852-4856
- https://doi.org/10.1063/1.1669970
Abstract
The self‐consistent perturbation theory developed in earlier papers is extended to the open‐shell case. Density matrices for both shells are calculated iteratively until first‐order self‐consistency is achieved. A numerical application indicates the importance of considering both shells separately when discussing the effects of polarization on the charge density and the spin density.Keywords
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