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#1 2023-11-24 15:07:36
- marusandoval
- Member
- Registered: 2023-03-03
- Posts: 1
dipole derivatives
Dear developers,
I'm interested in obtaining the dipole and polarizability derivatives in cartesian coordinates from a frequency calculation (McKinley module). As far as I understand, these magnitudes are already computed, as they are used to predict the IR and Raman intensities.
I thought they could be printed in the .slapaf.h5 but I couldn't find them.
I found something named DIPOLE TRANSITIONS in the UnSym file, are they the dipole derivatives with respect to the normal modes?
Here is the McKinley section of my input:
&MCKINLEY
Perturbation=Hessian
ShowHessian
Should I include any additional keywords?
Thank you so much for your help
Maria
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