[molpro-user] Calculating Transition Dipole Moments
kipeters at wsu.edu
Mon May 4 16:19:11 BST 2015
hard to tell without an input file, but it looks like perhaps you are specifying the dipole moment operator by “trdmz” rather than by just dm. See section 6.13 of the manual (http://www.molpro.net/info/current/doc/manual/node68.html#sec:gexpec <http://www.molpro.net/info/current/doc/manual/node68.html#sec:gexpec>). TRDMZ is just the variable that contains the value of the z-component of the transition dipole moment after it is calculated.
> On May 3, 2015, at 3:36 AM, Samir Tohme <samstohme at gmail.com> wrote:
> 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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> Molpro-user at molpro.net
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