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DERNVO¶
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.