[molpro-user] Calculating Transition Dipole Moments
samstohme at gmail.com
Fri May 8 12:26:42 BST 2015
Dear Professor Dr. Kirk,
Thank you so much for your reply and for your support... The input program
works pretty well now.
On Mon, May 4, 2015 at 6:19 PM, Kirk Peterson <kipeters at wsu.edu> wrote:
> Dear Samir,
> 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 (
> 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.
> Molpro-user mailing list
> Molpro-user at molpro.net
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