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TURBOMOLE Modules => Ricc2 => Topic started by: Pmandal123@ on July 27, 2023, 06:27:38 AM

Title: Dipole moment in gas and solvent phase at ADC(2) level
Post by: Pmandal123@ on July 27, 2023, 06:27:38 AM

Hello all, I have done some calculation of vertical excitation energies. i wonder how to calculate excited state dipole moment in gas and solvent phases at ADC(2) level? .

Title: Re: Dipole moment in gas and solvent phase at ADC(2) level
Post by: makochman1 on August 01, 2023, 01:07:34 PM

The following combination of ricc2 and excitation input sections will give you the ADC(2) relaxed dipole moment of the S1 (a 1) state of an isolated molecule:

$ricc2
 adc(2)
 geoopt model=adc(2) state=(a 1)
$excitations
 irrep=a  multiplicity=1 nexc=3 npre=4 nstart=4
 exgrad states=(a 1)

Regarding the calculation of excited-state dipole moments in solution, I don't know if this is technically possible, but I would definitely recommend caution when attempting to compare calculated dipole moments with experimentally-determined values. Measuring the excited-state dipole moment of a molecule in solution is notoriously difficult. See e.g. Yoshihara et al., Photochem. Photobiol. Sci., 2003, 2, 342–353.

Title: Re: Dipole moment in gas and solvent phase at ADC(2) level
Post by: Pmandal123@ on August 05, 2023, 04:51:11 PM

Thank you for your reply.