Preferred Label : complete active space self-consistent field second-order perturbation theory;
Detailed label : complete active space self-consistent field second-order perturbation theory (CASPT2);
IUPAC acronym : CASPT2; CASSCF;
IUPAC definition : Theoretical scheme suitable for computations of accurate excitation energies and reaction
barriers. In the first step, electron correlation is taken into account only to a
certain extent by using a i CASSCF /i formalism (the so called non-dynamic correlation),
whereas the remaining electron correlation (the so called dynamic correlation) is
included through the use of second-order perturbation theory.;
Origin ID : CT07344;
See also
Theoretical scheme suitable for computations of accurate excitation energies and reaction
barriers. In the first step, electron correlation is taken into account only to a
certain extent by using a i CASSCF /i formalism (the so called non-dynamic correlation),
whereas the remaining electron correlation (the so called dynamic correlation) is
included through the use of second-order perturbation theory.
