The Electronic Mean-Field Configuration Interaction method: III- the p-orthogonality constraint - Université Côte d'Azur Accéder directement au contenu
Article Dans Une Revue Chemical Physics Letters Année : 2010

The Electronic Mean-Field Configuration Interaction method: III- the p-orthogonality constraint

Résumé

The concept of p-orthogonality between electronic states, which generalizes common orthogonality and strong orthogonality, provides a natural hierarchy for group function methods such as the electronic mean field configuration interaction method. In this letter, this theoretical concept is applied in numerical calculations for the first time. The accuracy of the geminal mean field configuration interaction wave functions of simple molecular systems is studied as the orthogonality constraint between the geminals relaxes from 1-orthogonality (that is strong orthogonality) to 2-orthogonality, to no orthogonality constraint at all.
Fichier principal
Vignette du fichier
orthog6.pdf (176.9 Ko) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte
Loading...

Dates et versions

hal-00424041 , version 1 (13-10-2009)
hal-00424041 , version 2 (25-12-2009)

Identifiants

Citer

Patrick Cassam-Chenaï, Vitaly Rassolov. The Electronic Mean-Field Configuration Interaction method: III- the p-orthogonality constraint. Chemical Physics Letters, 2010, 487 (1-3), p147-152. ⟨10.1016/j.cplett.2010.01.033⟩. ⟨hal-00424041v2⟩
115 Consultations
267 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More