Preferred Label : complete active space self-consistent field;
Detailed label : complete active space self-consistent field (CASSCF);
IUPAC acronym : SCF; CI; CASSCF;
IUPAC definition : Computational scheme employed in multiconfigurational SCF theory especially suitable
for studies of reactivity of excited states. The wavefunction is defined by selecting
the set of active orbitals involved in the excitation or chemical reaction under investigation
and is constructed as a linear expansion in the set of configuration functions that
can be generated by occupying the active orbitals in all ways consistent with an overall
spin and space symmetry (full configuration interaction, CI).;
Origin ID : CT07343;
Automatic exact mappings (from CISMeF team)
- See also
Computational scheme employed in multiconfigurational SCF theory especially suitable
for studies of reactivity of excited states. The wavefunction is defined by selecting
the set of active orbitals involved in the excitation or chemical reaction under investigation
and is constructed as a linear expansion in the set of configuration functions that
can be generated by occupying the active orbitals in all ways consistent with an overall
spin and space symmetry (full configuration interaction, CI).
