TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: Pmandal123@ on July 27, 2023, 06:27:38 AM
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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? .
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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.
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Thank you for your reply.