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, -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
