[CPMD-list] Pt basis set

[Axel Kohlmeyer]

On Thu, 24 May 2007, Leandro Moreira de Campos Pinto wrote:

LM> Dear Dr. Axel,
LM> 
LM> Actually I'm looking for platinum pseudopotentials.

ok, you can download a cpmd compatible pt pseudo 
(actually two) from 
http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/cpmd/pbe/

if you search through the mailing list archive, you'll also
find several mails from people that have used other platinum
psps. perhaps you can contact one of them, in case you need
something else/specific.

whether you need the semicore (q18) or can get away with the 
regular (q10) pseudo depends on your particular system.
if you want a recommendation on that, you have to tell us,
what you plan to do. ;-)

cheers,
   axel.

LM> 
LM> Thanks,
LM> 
LM> Leandro
LM> 
LM> 
LM> Citando Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>:
LM> 
LM> > On Thu, 24 May 2007, Leandro Moreira de Campos Pinto wrote:
LM> >
LM> > LM> Dear CPMD users,
LM> > LM>
LM> >
LM> > leandro,
LM> >
LM> > LM> could anybody send me the basis set for Platinum??
LM> >
LM> > the basis set in CPMD is not element specific (plane waves)
LM> > and is solely determined by the plane wave energy cutoff
LM> > (which has to be adjusted to the hardness of the pseudodpotentials
LM> > that you are using).
LM> >
LM> > do you mean you are looking for a pseudopotential for platinum?
LM> >
LM> > cheers,
LM> >    axel.
LM> >
LM> > LM>
LM> > LM> Best regards.
LM> > LM>
LM> > LM> Leandro
LM> > LM>
LM> > LM>
LM> >
LM> > --
LM> > =======================================================================
LM> > Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
LM> >    Center for Molecular Modeling   --   University of Pennsylvania
LM> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
LM> > tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
LM> > =======================================================================
LM> > If you make something idiot-proof, the universe creates a better idiot.
LM> >
LM> >
LM> 
LM> 
LM> 
LM> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.