Self-Consistent Perturbation Theory. II. Extension to Open Shells
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 w...
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Veröffentlicht in: | The Journal of chemical physics 1968-12, Vol.49 (11), p.4852-4856 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | 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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.1669970 |