[Pw_forum] Pseudo potentials for hybrid DFT

Bernd Doser doser at avmatsim.de
Mon Apr 18 17:27:42 CEST 2011

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,


Dr Bernd Doser
Scientific Software Engineer

Avant-garde Materials Simulation
Merzhauser Strasse 177
79100 Freiburg im Breisgau, Germany

Phone: +49 761 479984-23
Homepage: http://www.avmatsim.de

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