Multireference perturbation theory is examined in connection with the two partitions in the Møller - Plesset and Epstein - Nesbet schemes. The implementation of an efficient diagrammatic technique is described and two examples of application (diazene and the Cr2 molecule), involving large variational spaces, are provided
Many-body multireference Moeller-Plesset and Epstein-Nesbet perturbation theory: fast evaluation of second-order energy contributions
CIMIRAGLIA, Renzo
1996
Abstract
Multireference perturbation theory is examined in connection with the two partitions in the Møller - Plesset and Epstein - Nesbet schemes. The implementation of an efficient diagrammatic technique is described and two examples of application (diazene and the Cr2 molecule), involving large variational spaces, are providedFile in questo prodotto:
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