Re: CCL:Slab Calculations

[Victor Ranea <vranea!at!inifta.unlp.edu.ar>]

 Hi Shanji,
I am using the CASTEP code from Cambridge University (UK) for this
 type
 of calculations (adsorption of small molecules on metal surfaces (Pt,
 Pd, Ag, etc)), but not for oxides (see, among others, (1) Physical
 Review Letters, V 90, N 21, 216102 (2003) and (2) Physical Review
 Letters, V 92, N13, 136104 (2004)).
 Cheers,
 Vmctor.
 Dr. Vmctor A. Ranea
 CONICET.
 INIFTA. Faculty of Sciences.
 University of La Plata. Argentina.
 Shaji Chempath wrote:
>  Dear CCLers,
> Could you please tell me what are the commonly used programs for
>  calculating the structures of surfaces with DFT level theory.
>  I have seen that CPMD, VASP, NWCHEM, and CRYSTAL03  are capable of
>  doing such calculations, but I have not used any of those.
>  Specifically I want to study the adsorption of small molecules on
>  different surfaces of ZrO2 crystals. I will have to use
>  pseudopotentials for Zr. If anybody can recommend me some softwares
>  that will do the job that will be great. I promise to post a summary
>  of available softwares and their limitations.
> I notice that Gaussian (G03) has periodic (PBC) caluclations.  If
>  anybody has experience with this and can share it with me that will be
>  great.
>  Thanks a lot,
>  Shaji
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