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.

DERIV

Print some of the working in subroutine DERIV.  Quantities printed are:

(A) The geometry using in the derivative calculation.

(B) The gradients of the coordinates flagged for optimization. Units: kcal/mol/Angstrom and kcal/mol/radian (for angles and dihedrals) These are the complete gradients, that is, the gradients of the SCF energy plus any post-SCF quantities such as dispersion and hydrogen bonding.

  These are the values that will be passed back from subroutine DERIV.

(C) The  values of the coordinates flagged for optimization. Units: Angstroms and radians.

Some of the working in subroutines within DERIV can be printed, see `DCART <Dcart.html>`__ and `DERNVO <dernvo.html>`__,