Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

Journal of Chemical Physics

Volumn 128, Issue 17, 2008, Pages

  Pastore, Mariachiara ^a   Helal, Wissam ^b   Evangelisti, Stefano ^b   Leininger, Thierry ^b   Malrieu, Jean Paul ^b   Maynau, Daniel ^b   Angeli, Celestino ^a   Cimiraglia, Renzo ^a  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITÉ DE TOULOUSE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CURVE FITTING; ELECTRONIC STATES; GROUND STATE; MIXTURES; RELIABILITY THEORY; VALENCE BANDS;

MIXED VALENCE COMPOUNDS; MULTIREFERENCE PERTURBATION; NEVPT2 SCHEMES; ORBITAL ENERGIES;

PERTURBATION TECHNIQUES;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON; REPRODUCIBILITY;

ELECTRONS; MODELS, MOLECULAR; REPRODUCIBILITY OF RESULTS;

EID: 43149113245     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2911699     Document Type: Article

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