[molpro-user] problem in counterpoise correction

[Grant Hill]

Dear Shachar,

I'm not totally clear on what the aim of your calculation is, but try

dummy,1

rather than

dummy,F

(gives an energy that looks reasonable to me).



Grant


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:
> 
> 
> R=10
> nosym
> noorient
> geometry={F;F,1,R}
> 
> hf;
> 
> dummy,F
> 
> {hf;wf,9,1,1;start,atden};
> 
> ------------------------------------
> 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?
> 
> Best,
> Shachar 
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