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N-electron valence state perturbation theory
In
quantum chemistry
,
n
-electron valence state perturbation theory (NEVPT)
is a
perturbative treatment
applicable to
multireference
CASCI-type
wavefunctions
. It can be considered as a generalization of the well-known second-order
Møller–Plesset perturbation theory
to multireference Complete Active Space cases. The theory is directly integrated into the quantum chemistry packages
DALTON
and
ORCA
.
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