Author Topic: cc2cosmo/ricc2 fails with CC2  (Read 1786 times)

marius

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cc2cosmo/ricc2 fails with CC2
« on: July 11, 2015, 12:10:12 pm »
Dear all,

I tried to run ricc2 calculations with COSMO using version 7.0, the cc2cosmo script and the options given in the manual. The calculations run well with the ADC(2) model, but with CC2, the response calculation terminates with the error

Quote
Warning: one or more of the second eigenvectors do not give correct excitation energies:
 Largest difference between left and right eigenvalues is  0.69E-03 a.u. for state no.  1

 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_exci
 ========================

 PROBLEM WITH LE/RE EIGENVALUES!
 ricc2 ended abnormally

This seems to be a general issue, regardless of the system, I tried, e.g., H2O in water with SV(P) basis:

$ricc2
  cc2
$response
  fop relaxed
$excitations
  irrep=b2  multiplicity=1  nexc=1 npre=1
  exprop relaxed states=all
$cosmo
  epsilon=   80.400
  rsolv= 1.30
  refind= 1.333
  cosmorel state=(b2 1)
$cosmo_atoms
 ...

Arnim

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Re: cc2cosmo/ricc2 fails with CC2
« Reply #1 on: July 13, 2015, 10:45:07 am »
Hi,

CC2/COSMO excitation is not yet (status version 7.0) implemented.

Cheers,

Arnim