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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-06-26 12:36:28
- federico2099
- Member
- Registered: 2021-07-20
- Posts: 11
Transition dipole moments derivatives
Dear community and developers,
is it possible to get the transition dipole moments derivatives for a State_i to State_f transition? I am particularly interested to do it with XMS-CASPT2. I have included the RASSI modules, computed frequencies but cannot find that information anywhere. The only info that is saved in the molcas.rassi.h5 file is the transition dipole moment vectors.
I would appreciate any help you could provide with this.
Best
Federico
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#2 2024-06-27 08:22:40
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Transition dipole moments derivatives
Not that I know.
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