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Multireference configuration interaction
In
quantum chemistry
, the
multireference configuration interaction
method consists of a
configuration interaction
expansion of the
eigenstates
of the
electronic molecular Hamiltonian
in a set of
Slater determinants
which correspond to excitations of the
ground state
electronic configuration
but also of some
excited states
. The Slater determinants from which the excitations are performed are called
reference determinants
. The higher excited derterminants (also called
configuration state functions
(CSFs) or shortly configurations) are then chosen either by the program according to some
perturbation theoretical
ansatz
according to a threshold provided by the user or simply by truncating excitations from these references to singly, doubly, ... excitations resulting in MRCIS, MRCISD, etc.
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