Application of a "charge-averaged" second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound

Journal of Molecular Structure: THEOCHEM

Volumn 896, Issue 1-3, 2009, Pages 12-17

  Pastore, Mariachiara ^a   Helal, Wissam ^b   Angeli, Celestino ^a   Evangelisti, Stefano ^b   Leininger, Thierry ^b   Cimiraglia, Renzo ^a  

^a UNIVERSITY OF FERRARA   (Italy)

^b CNRS   (France)

Author keywords

Electronic transfer; Mixed Valence systems; Multireference perturbation theory; NEVPT

Indexed keywords

EID: 58849136150     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.10.042     Document Type: Article

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