henry.chermette_at_univ-lyon1.fr wrote:

> I would have tried GGA PostSCF Becke Perdew
> (which should be equivalent to
> GGA energy becke perdew)
>
> in place of BP86 which apparently is misinterpreted.

That was the first thing which came accross my mind. I already tried
that and it's still the same.

-- 
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
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