I am trying to calculate transition dipole moment derivatives using Turbomole 7.3. For some reason, and although I think I included the neccessary keywords to perform such a calculation, they are not found in the output, maybe beause an instruction is not properly written or is missing.

This are the keywords I included in the control file:

$denconv - flag
  irrep=a  multiplicity=  1  nexc=  3  npre=  1  nstart=  1
  exprop  states=all relaxed  operators=xdiplen,ydiplen,zdiplen
  spectrum states=all  operators=xdiplen,ydiplen,zdiplen
  momdrv states=all operators=xdiplen,ydiplen,zdiplen
  fop relaxed
  maxiter = 100
$cbas file=auxbasis

I have checked the excited state file and also the output one, but only the transition dipole moments are written, not the derivatives.

Does anyone know how to solve this problem? Thank you

  • $\begingroup$ +1. Have you figured this out now? It's been in the unanswered queue for more than 7 months! Please update us :) I've placed this question now on this list. $\endgroup$ Sep 6, 2022 at 20:09
  • $\begingroup$ This post appears to be abandoned. It can be reopened if OP addresses questions/suggestions from the comments. $\endgroup$
    – Tyberius
    Nov 3, 2022 at 15:47


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