[molpro-user] Calculating Transition Dipole Moments

Samir Tohme samstohme at gmail.com
Sun May 3 11:36:48 BST 2015


Dear Molpro Developers and Users,

I am encountering the following error while I am calculating the transition
dipole moments for a diatomic molecule using CI calculations:

?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :TRDMZ

However, in some cases I am getting results for TRDMZ for certain
transitions accompanied with that error. In other transitions, I am getting
0.0 values also accompanied with that error! Kindly, may anyone please
advise me how can I solve this issue?

Any help would be greatly appreciated.
Regards,
Samir
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