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.

1SCF

Requests that MOPAC exit after converging the first self-consistent field (SCF) cycle, just before initiating geometry relaxation. This keyword is useful for calculating electronic properties of a specific molecular geometry, including vertical excitation energies (i.e. Franck-Condon transitions). By default, forces are not calculated if 1SCF is specified, but they can be requested using the GRADIENTS keyword.