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.

DCART

The Cartesian derivatives which are calculated in DCART for variationally optimized systems are printed if the keyword DCARTis present. The derivatives are in units of kcals/Ångstrom, and the coordinates are displacements in x, y, and z.

Only the derivatives of the closed-shell SCF wavefunction are printed, that is, any post-hoc corrections such as the effects of pressure, dispersion, etc. are not included at this point. To include the post-hoc corrections, add `DERIV <deriv.html>`__.  For the equivalent open-shell RHF gradients, see `DERNVO <dernvo.html>`__.