complete active space self-consistent field
Computational scheme employed in @MT07075@ especially suitable for studies of reactivity of @E02257@. 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 @C01256@).
PAC, 2007, 79, 293. (Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)) on page 315 [Terms] [Paper]