A short summary of the n-electron valence state perturbation theory (NEVPT) is provided, and the defects inherent in cases of quasi-degeneration are underscored. A new version of the theory, called QD-NEVPT, based on quasi-degenerate perturbation theory, is presented. The new theory introduces an effective interaction among the zero-order wave functions and overcomes the difficulties of state-specific NEVPT. An application concerning the interaction among the pi->pi* and Rydberg singlets of formaldehyde is presented.

Developments in the n-electron valence state perturbation theory

ANGELI, Celestino
Primo
;
BORINI, Stefano
Secondo
;
CAVALLINI, Alex;CIMIRAGLIA, Renzo
;
2006

Abstract

A short summary of the n-electron valence state perturbation theory (NEVPT) is provided, and the defects inherent in cases of quasi-degeneration are underscored. A new version of the theory, called QD-NEVPT, based on quasi-degenerate perturbation theory, is presented. The new theory introduces an effective interaction among the zero-order wave functions and overcomes the difficulties of state-specific NEVPT. An application concerning the interaction among the pi->pi* and Rydberg singlets of formaldehyde is presented.
Angeli, Celestino; Borini, Stefano; Cavallini, Alex; Cestari, M.; Cimiraglia, Renzo; Ferrighi, L.; Sparta, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11392/1199191
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