Hi Geoff
Thanks a lot Boss!
Fernando
2011/8/17 Geoff Hutchison <ge...@geoffhutchison.net>
> > I'd like calculate a single, point with DFT (probably B3LYP), to the
> unit cell, with periodic boundary conditions. The ideia is investigate the
> contacts between these molecules in a crystal array.
> >
> > Which software could I use? anyone know if it's possible to do this with
> Gamess or Firefly ?
>
> Neither of these supports periodic boundary conditions. Gaussian and MOPAC
> do, and beyond these, you're looking at solid-state DFT codes ilke ABINIT or
> VASP.
>
> -Geoff
>
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