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A convenient decontraction procedure of internally contracted state-specific multireference algorithms

 

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Opened Access A convenient decontraction procedure of internally contracted state-specific multireference algorithms
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Author: Angeli, Celestino
Calzado, C.J.
Cimiraglia, Renzo
Malrieu, J.P.
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2006
Published in: Journal of Chemical Physics, 124 (23), 1-15.
Document type: Article
Abstract: Internally contracted state-specific multireference MR algorithms, either perturbative such as CASPT2 or NEVPT2, or nonperturbative such as contracted MR configuration interaction or MR coupled cluster, are computationally efficient but they may...
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Cite: Angeli, C., Calzado, C.J., Cimiraglia, R. y Malrieu, J.P. (2006). A convenient decontraction procedure of internally contracted state-specific multireference algorithms. Journal of Chemical Physics, 124 (23), 1-15.
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URI: http://hdl.handle.net/11441/48334

DOI: 10.1063/1.4733974

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