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TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: garix on February 24, 2020, 11:30:14 AM

Title: Triplet excited state with COSMO
Post by: garix on February 24, 2020, 11:30:14 AM

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.

Title: Re: Triplet excited state with COSMO
Post by: Arnim on February 25, 2020, 10:17:42 AM

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

Title: Re: Triplet excited state with COSMO
Post by: garix on March 12, 2020, 09:45:16 AM

Dear Arnim,

Thank you very much for your help

Cheers

Gaetano