The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

forum-request@abinit.org wrote:

> A question for the ABINIT experts:
> I want to calculate two weakly interacting molecules. What functional 
> should be used in such case ? Is there any published work done with
> ABINIT for such systems ?
> With appreciation of any comments
> Sincerly Kai Braun
>
> Research Assistant Professor
> Ohio University

The Perdew-Wang 91 functional is usually sensitive to weak interactions 
because it has a fairly good description of exchange at long distances.

A modified version of this functional by Barone is especially tuned for 
those types of interaction but this is only present in other packages 
like Gaussian or ADF.

I would avoid using Becke88 based functionals with weak closed shell 
interactions.


--
                       Nuno A. G. Bandeira
           Graduate researcher and molecular sculptor
   Theoretical and Inorganic Chemistry Group, Faculty of Science
                       University of Lisbon
      C8 building, Campo Grande, 1749-016 Lisbon, Portugal
                  Doctoral student @ IST,Lisbon
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