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
$excitations
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
$response
fop relaxed
$ricc2
adc(2)
maxiter = 100
$cbas file=auxbasis
And I have also included the following instructions on my control file to get all the data in a file:
$excitation_energies_CCS_____1^a___ file=exstates
$excitation_energies_ADC(2)__1^a___ file=exstates
$t2_norm_of_re0_ADC(2)__1^a___ file=exstates
$<le0|re0>-overlap_ADC(2)__1^a___ file=exstates
$<le01|re01>-overlap_ADC(2)__1^a___ file=exstates
$<le02|re02>-overlap_ADC(2)__1^a___ file=exstates
$tranprop_ADC(2)____1^a_____0_to_1^a_____1 file=exstates
$tranprop_ADC(2)____1^a_____0_to_1^a_____2 file=exstates
$tranprop_ADC(2)____1^a_____0_to_1^a_____3 file=exstates
$exstprop_ADC(2)___1^a_____1 file=exstates
$exstprop_ADC(2)___1^a_____2 file=exstates
$exstprop_ADC(2)___1^a_____3 file=exstates
I feel like the keywords to compute them are accurate but I am not able to find them in the output and I don't know which keywords I might use to print them on the file in which I will analyse the results.
Thank you very much
