Print some of the working in subroutine DERNVO. DERNVO works out contributions to the gradients of the Cartesian coordinates arising from the open-shell RHF wavefunction. Quantities printed are:
* CARTESIAN DERIVATIVES DUE TO FROZEN CORE: This is RO-UHF equivalent to the material
printed by DCART.
* RESIDUAL ERROR: If the Cartesian derivatives are calculated correctly,
then the sum of the gradients in "x", "y", and "z" will be zero The
difference from zero is a measure of the error in the Cartesian derivatives due
to the frozen core.
* CARTESIAN DERIVATIVES DUE TO RELAXING CORE: This is the contribution to
the Cartesian derivatives arising from the C.I. terms only.
* RESIDUAL ERROR: If the Cartesian derivatives due to the relaxing core
are calculated correctly, then the sum of the gradients in "x", "y", and "z"
will be zero The difference from zero is a measure of the error in the
Cartesian derivatives due to the relaxing core.
* CARTESIAN DERIVATIVES FROM ANALYTICAL C.I. CALCULATION The sum of the
frozen plus relaxing contributions (the total derivative due to the
wave-function)
* RESIDUAL ERROR: The errors in the calculation of the sum of the frozen
plus relaxing contributions to the total derivative due to the wave-function.
Ideally, these should be zero.