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.

GRADIENTS

In a 1SCF calculation gradients are not calculated by default: in non-variationally optimized systems this could take a lot of time. GRADIENTS allows the gradients, in kcal.(Å.mol)^-1, to be calculated. Normally, gradients will not be printed if the gradient norm is less than 2.0. However, if GRADIENTS is present, then the gradient norm and the gradients will unconditionally be printed. Abbreviation: GRAD.