Author Topic: NumForce -level cc2 ground state ??  (Read 6606 times)

Pfister

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NumForce -level cc2 ground state ??
« on: December 09, 2008, 02:53:46 PM »
Thanks to Arnim I know how to calculate zero point vibrational energies for excited states on ricc2-level using NumForce. This is doneby adding
$excitations
  exprop  states=all  operators=overlap,diplen,dipvel,angmom,qudlen
to the control file. My problem is that I'd like to correct excitation energies with ZPEs, but for that I need the ZPE for the ground state, too. I can easily get ZPEs on MP2-level, but since I would like to subtract the ZPEs I need them calculated with the same method.
Therefore the question: Is it possible to calculate the ground state ZPE on cc2-level? Since it is the ground state I cannot add
$excitations
  exprop  states=all  operators=overlap,diplen,dipvel,angmom,qudlen
because that wont give me the things I need to get NumForce running...

I got the feeling, that this is not implemented so far ... Who is doing NumForce for the ground state anyway, well I do, or at least I tried.

Thx
                          Johannes

andreas

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Re: NumForce -level cc2 ground state ??
« Reply #1 on: December 10, 2008, 10:17:09 AM »
This is easily possible: The control file should be set up as for a ground state geometry opimization, e.g by running define, or by adding at least

$ricc2
  ricc2
  geoopt model=cc2 state=(x)

Best,
 Andreas