[molpro-user] problem in counterpoise correction
Grant.Hill at glasgow.ac.uk
Fri May 17 11:38:49 BST 2013
I'm not totally clear on what the aim of your calculation is, but try
(gives an energy that looks reasonable to me).
On 17 May 2013, at 10:15, Shachar Klaiman <shachar.klaiman at pci.uni-heidelberg.de> wrote:
> Dear Users and Developers,
> I have been trying to do a counterpoise calculation with the following input:
> I tried with symmetry and other options but nothing seems to work, i.e., the scf of the dummy calculation predicts the wrong valence occupation and the energy is very wrong (-178 compared to the full energy -198).
> Any ideas on what I am doing wrong?
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