TURBOMOLE Users Forum
TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: garix on February 24, 2020, 11:30:14 AM
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Dear all,
I am trying to run an SCS-ADC(2) single point calculation on a triplet excited state with COSMO, but the ricc2 calculation provides this error:
cc_parse_states> inconsistency in state input!
the control file is the following (only the lines concerning ricc2 and COSMO):
$ricc2
adc(2)
scs
$excitations
irrep=a multiplicity=3 nexc=1
spectrum states=all operators=diplen
exprop relaxed states=all
$response
fop relaxed
$cosmo
epsilon= 6.97
rsolv= 1.30
refind= 1.406
cosmorel state=(a 1)
# nofast
$cosmo_correlated
$cosmo_atoms
I tried to delete the spectrum states=all operators=diplen, but I get the same error.
Hope someone could help me.
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Hello,
the control file should have such keys for triplet excitation energies and dipole moments.
$ricc2
scs
adc(2)
$excitations
irrep=a multiplicity=3 nexc=4
exprop relaxed states=all
$response
fop relaxed
$cosmo
epsilon= 6.97
rsolv= 1.30
refind= 1.406
cosmorel state=(a{3} 1)
'spectrum' is not a valid key for ricc2 and triplet excitations, since the oscillator strength are zero.
Cheers,
Arnim
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Dear Arnim,
Thank you very much for your help
Cheers
Gaetano