[Pw_forum] Pseudo potentials for hybrid DFT

[Giuseppe Mattioli]

Dear Bernd
The best choice is currently PBE-->PBE0 or BLYP-->B3LYP. But as you force the 
xc functional, you can use everything (reasonable). Remember that you can 
only use norm-conserving PP.
HTH
Giuseppe

On Monday 18 April 2011 17:27:42 Bernd Doser wrote:
> Dear QuantumEspresso Community,
>
> I am interested in calculating organic molecules using hybrid DFT
> functionals like PBE0 or B3LYP. Therefore I searching pseudo potentials
> mainly for the elements H, C, O, N, S, Cl, Br, and I. In the database of
> QuantumEspresso I don't have found a consistent PP set for all these
> elements. So, what is the best way to select pseudo potentials? Is it
> important that pseudo potentials matches to the DFT functional?
>
> Thank yo in advance,
>
> Sincerely,



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   Giuseppe Mattioli                            
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