[Pw_forum] Why the energies are different when two molecules are calculated together and separate?

[Paolo Giannozzi]

On Wednesday 12 April 2006 19:45, Lucas Fernandez Seivane wrote:

> I believe that this is more or less the case that Prof. Marzari states
> as 1). It may due to an effect well known related to localized basis
> (LCAO, gaussians) which has to do with the number of wavefunctions in
> each one of your simulations: the  Basis Set Superposition Error.

if you compare results obtained with the same supercell and the 
same cutoff for all calculations, the BSSE is exactly zero

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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