NEVPT ("n-electron valence state perturbation theory'') is a form of multireference perturbation theory which is characterized by a partially bielectronic zero order Hamiltonian. Such a choice ensures important properties such as size consistence and absence of the notorious intruder state problem. Recent progress in the development of NEVPT has concerned a) the construction of a quasi-degenerate formulation, b) the implementation of the third order code. In this contribution two significant applications are shown: a) the study of the ground state of the dimers of group 6 transition metals (Cr2, Mo2, W2 and CrMo), b) the calculation of the vertical spectrum of the biologically interesting molecule free base porphin.

The calculation of the correlation energy in ground and excited states: the n-electron valence state perturbation theory approach.

CIMIRAGLIA, Renzo;ANGELI, Celestino
2007

Abstract

NEVPT ("n-electron valence state perturbation theory'') is a form of multireference perturbation theory which is characterized by a partially bielectronic zero order Hamiltonian. Such a choice ensures important properties such as size consistence and absence of the notorious intruder state problem. Recent progress in the development of NEVPT has concerned a) the construction of a quasi-degenerate formulation, b) the implementation of the third order code. In this contribution two significant applications are shown: a) the study of the ground state of the dimers of group 6 transition metals (Cr2, Mo2, W2 and CrMo), b) the calculation of the vertical spectrum of the biologically interesting molecule free base porphin.
2007
9780735404786
Multireference Perturbation Theory; NEVPT; Mo2; W2; CrMo; free base porphin
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/518962
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