[CPMD-list] Are there any B3LYP pseudopotentials for transitional metals?

[Axel Kohlmeyer]

On Wed, 20 Jun 2007, Xin Liu wrote:

LX> Dear all,

dear liu xin,

LX> I want to study adsorption of small molecules on transitional metals
LX> with hybrid functionals like b3lyp function, but I found that there is

wow. how large a computer do you have? 
depending on how much previous experience you have
with CPMD and similar packages, it might be worth
doing a few reference calculations with plain DFT
first to be able to asses the computational cost. 
as these are going to be very demanding calculations.

LX> no such a pseudo potential listed in the PP_LIB. Can someone give me a
LX> hand?

if you want B3LYP pseudopotentials, you first have to give yourself a 
hand and program b3lyp into one of the pseudopotential generation codes.
at the moment, people simply use the corresponding non-hybrid 
pseudopotentials (e.g. blyp). 

moreover, you may have to adapt the CPMD code to be able 
to handle k-points with screened exchange, which is currently
not available, if i remember correctly.

cheers,
  axel.

LX> 
LX> Sincerely yours
LX> 
LX> Liu Xin
LX> _______________________________________________
LX> CPMD-list mailing list
LX> CPMD-list at cpmd.org
LX> http://cpmd.org/mailman/listinfo/cpmd-list
LX> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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