DCART

The Cartesian derivatives which are calculated in DCART for variationally optimized systems are printed if the keyword DCART is 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.  For the equivalent open-shell RHF gradients, see DERNVO.