[molpro-user] Calculating Transition Dipole Moments
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.
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