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, -- 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
