Author Topic: Usage of momdrv in ricc2 module  (Read 2513 times)

dojha

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Usage of momdrv in ricc2 module
« on: January 04, 2023, 02:46:47 AM »
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,
-----------------------------------------------------------------------
$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

--------------------------------------------------------------------
I will be glad if someone can address the issue.

Best Regards,
Deepak

christof.haettig

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Re: Usage of momdrv in ricc2 module
« Reply #1 on: July 06, 2023, 01:46:32 PM »
The momdrv option can (only) compute derivatives of transition moments with respect to a one-electron perturbation (using the 'unrelaxed' CC response formalism.
If you want to get derivatives with respect to nuclear coordinates, they have to computed by numerical differentiation.