Dear Developers/Users,
I want to obtain the derivatives of the transition dipole moment using the momdrv keyword for the alanine molecule.
I could optimize the structure and also get the transition dipole moments and excited state energies for the lowest 10 electronic states with the spin multiplicity of 1, using ricc2 module.
I am not sure if I am using the keyword momdrv correctly to obtain the dipole moment derivatives but the relevant section of the control file is mentioned below,
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$ricc2
$excitations
irrep=a multiplicity= 1 nexc= 10 npre= 0 nstart= 0
spectrum states=all operators=diplen
exprop states=all unrelaxed operators=diplen
momdrv states = all
$closed shells
a 1-24 ( 2 )
$last step ricc2
$cbas file=auxbasis
$excitation_energies_CCS_____1^a___ file=exstates
$excitation_energies_CC2_____1^a___ file=exstates
$t2_norm_of_re0_CC2_____1^a___ file=exstates
$t2_norm_of_le0_CC2_____1^a___ file=exstates
$<le0|re0>-overlap_CC2_____1^a___ file=exstates
$<le01|re01>-overlap_CC2_____1^a___ file=exstates
$<le02|re02>-overlap_CC2_____1^a___ file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____1 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____2 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____3 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____4 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____5 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____6 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____7 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____8 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a_____9 file=exstates
$tranprop_CC2_______1^a_____0_to_1^a____10 file=exstates
$exstprop_CC2______1^a_____1 file=exstates
$exstprop_CC2______1^a_____2 file=exstates
$exstprop_CC2______1^a_____3 file=exstates
$exstprop_CC2______1^a_____4 file=exstates
$exstprop_CC2______1^a_____5 file=exstates
$exstprop_CC2______1^a_____6 file=exstates
$exstprop_CC2______1^a_____7 file=exstates
$exstprop_CC2______1^a_____8 file=exstates
$exstprop_CC2______1^a_____9 file=exstates
$exstprop_CC2______1^a____10 file=exstates
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I will be glad if someone can address the issue.
Best Regards,
Deepak
