The ABINIT Users Mailing List ( CLOSED )

["Andrew M. Rappe" <rappe@sas.upenn.edu>]

Dear Gerardo,

Several authors have now demonstrated that molecular properties can be
accurately calculated with pseudopotentials and plane waves.  So it is
not necessary to use an atomic basis for the molecule; we just use
plane waves for the molecule and the surface.  This actually
has many advantages.

Sincerely,
Andrew M. Rappe

On Tue, Sep 26, 2006 at 10:53:04AM +0200 or thereabouts, g_glez@yahoo.com 
wrote:
> Hi, folks!
> 
> have somebody used ABINIT to calculate the behaviour of a molecule on a 
> charged slab?
> 
> How can be made with ABINIT? There are problems mixing periodical basis 
> (for the slab) and atomic basis (for the molecule)?
> 
> Thanks in advance!
> 
> Gerardo Gonz?lez
> Ph.D. student
> University of Aveiro