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...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 1968-12, Vol.49 (11), p.4852-4856
Hauptverfasser: McWeeny, R., Diercksen, G.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1669970