[CPMD-list] BLYP instead of B3LYP

[Axel Kohlmeyer]

On Tue, 8 Jan 2008, Mikhail Suyetin wrote:

MS> Dear CPMD'ers,

mikhail,

MS>  I need to perform calculations of hydrogen adsorption,
MS> but I did not find appropriate B3LYP functional in CPMD.

where did you look? which version of CPMD are you talking about?

B3LYP _is_ implemented in the current version of CPMD as well as some 
other hybrid functionals. please check the comments in the file dftin.F. 
_however_ hybrid functionals are very computationally intensive in plane 
wave basis sets. also there are some limitations under which boundary 
conditions they can be used. please see the mailing archives for 
recurring discussions on this issue.

MS> The question is can I use BLYP functional  instead of B3LYP for
MS> hydrogen adsorption simulation?

without knowing any details about what you intend to do,
there is no way to make a prediction of whether BLYP
(or for that matter B3LYP) would be appropriate. 

cheers,
    axel.

MS> 
MS> --
MS> Best,
MS> Mikhail Suyetin
MS> _______________________________________________
MS> CPMD-list mailing list
MS> CPMD-list at cpmd.org
MS> http://cpmd.org/mailman/listinfo/cpmd-list
MS> 

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