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
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
...
