[molpro-user] problem in counterpoise correction

[Shachar Klaiman]

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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