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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-11-21 15:02:12
- federico2099
- Member
- Registered: 2021-07-20
- Posts: 10
Get dipole derivatives from a frequency calculation
Dear developers,
I wonder if it is possible to obtain the dipole derivatives and the polarizability derivatives in cartesian coordinates from a frequency calculation when using MCkKinley module. Those magnitudes are computed as they are used for the IR and Raman intensities.
I checked in the .slapaf.h5 file and the derivatives are not printed there. In the UnSym file I found something named DIPOLE TRANSITIONS that I suspect it might be the dipole derivatives with respect to the normal modes but I am not sure of that. I will appreciate any helo you could give me.
Many thanks in advance.
Federico
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