Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
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
Offline
#2 2024-06-27 08:22:40
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,204
Re: Transition dipole moments derivatives
Not that I know.
Offline
Last refresh: Today 08:59:42