This module sets up overall numerical or mixed-numerical/analytical geometrical property derivative calculations, as well as performs selected post-analyses of the calculated energy and property derivatives in terms of zero-point vibrationally averaged properties.
Requests the calculation of the anharmonic contribution to a vibrationally averaged molecular property, requiring the use of the first-order perturbed vibrational wave function (requiring knowledge about parts of the cubic force field) and the first derivative of the molecular property. See also the keyword .HARM-P. Currently only implemented for spin-spin coupling constants.
The effective geometry is calculated. This geometry corresponds to the
zero-point vibrationally averaged geometry and is thus often referred
to as the 
geometry. For more information on the effective
geometry, see Refs. [14,15].
Requests the calculation of the harmonic contribution to a vibrationally averaged molecular property, requiring the use of the unperturbed vibrational wave function and the second derivative of the molecular property. See also the keyword .ANHA-P. Currently only implemented for spin-spin coupling constants.
Request an analysis of the contribution of the different vibrational modes to the total zero-point vibrational corrections to a molecular property.
Requests the calculation of indirect spin-spin coupling constants. If combined with the keywords .HARM-P and .ANHA-P, the zero-point vibrational corrections to these coupling constants will be calculated.