ricc2 -level cc2

[Pfister]

I calculate H2O as a test and I'd like to have the vibrational spectra as well as the ZPE of the ground and excited state on CC2-level.

The important stuff in my control file is:
$scfiterlimit       300
$scfconv        8
$ricc2
  cc2
  maxiter=  100
  geoopt model=cc2       state=(a 1)
$excitations
  irrep=a  multiplicity=  1  nexc=  1  npre=  1  nstart=  1

First I optimized my structre for the excited state with the command:
jobex -c 200 -level cc2 -ri -gcart 4

Then I activate NumForce by
NumForce -level cc2 -ri > NumForce.out

Note that I do not use "-ex 1" within the NumForce, since the program would then take the gradient from egrad (which is never actually calculated) and it is supposed to take it from the ricc2.out

If I start NumForce now, then the output tells me "No stationary point of energy, therefore no 2nd derivatives". Therefore I assume the program was refering to the groundstate, and not to the excited state. Might be my mistake somehow, because that error does not come up, when i calculate benzene (in the absolutely same way), and not H2O. However, I get a message then, too:

 $hessian : could not find file <hessian> !

 MODTRACE: no modules on stack

  HSSRD : error reading $hessian !
 force ended abnormally


Can anyone tell me where the hell my mistake is?

Thank you in advance.

                   Johannes

[Arnim]

Hi,

concerning the first problem. 'NumForce -level cc2' simply runs dscf/ricc2. If your control file is set up
for gradient calculation in an excited state, the results will be the vibrational frequencies and ZPE in this
electronic state.
So, if the output tells you "no stationary point", you should check if there is a probelm with the geometry.

To the second problem. If the input, which you gave is complete, then no excited state dipole moments are
calculated. You should add:
$excitations
  exprop  states=all  operators=overlap,diplen,dipvel,angmom,qudlen

Cheers,
Arnim

[Pfister]

works now, thank you very much!