[molpro-user] Calculating Transition Dipole Moments

Samir Tohme 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.

Best regards,

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 (
> 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.
> regards,
> -Kirk
> 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:
> 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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