Offdiagonal Dipole Moment Matrix Element.

Posted by Chaehyuk Ko on September 25, 2005 at 21:29:51:

Thank you very much, Dr.Lindh.
I could run the job with aug-cc-pVDZ basis(~400 functions.) after getting the patch updated.

I have another question. Now, I am looking at the dipolem moment change involved in electronic exciation with PCM at MSPT2 level.
Is there any way to print out the dipole moment matrix in the single state CASPT2 basis or the final MSPT2 basis representation ?

Thanks.

Follow Ups:

• Re: Offdiagonal Dipole Moment Matrix Element. Roland Lindh 20:57:02 9/26/05 (3)
  • Re: Offdiagonal Dipole Moment Matrix Element. Chaehyuk Ko 22:46:34 9/27/05 (0)
  • Re: Offdiagonal Dipole Moment Matrix Element. Chaehyuk Ko 22:44:58 9/27/05 (1)
    • Re: Offdiagonal Dipole Moment Matrix Element. Roland Lindh 22:28:15 10/01/05 (0)

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