Molcas Forum

federico2099

Member

Registered: 2021-07-20

Posts: 11

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