Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

MRCI

Requests an active space of few-electron excitations from a complete active space (i.e. Multi-Reference Configuration Interaction) for an INDO calculation.

The default MRCI active space is single-electron excitations from a complete active space spanning the HOMO and LUMO orbitals. The default single-electron excitations corresponds to using the CIS keyword, and double-electron excitations can be requested using the CISD keyword. The complete active space can be adjusted using the C.A.S. keyword, the number of single-electron excitations can be adjusted using the C.I. keyword, and the number of single-electron excitations can be adjusted using the C.I.D. keyword.