Dear Felix I've performed XANES, or NEXAFS, if you prefer, calculations (on molecules) after B3LYP runs, with (apparently) good results.
HTH Giuseppe On Tuesday 23 October 2012 02:59:12 Feng Tian wrote: > Dear All, > I am interested in using XSpectra in QE to do some hybrid > functional XANES calculations. Some hybrid functionals such as B3LYP, HSE, > and PBE0 have been implemented in QE and I am wondering if these > functionals can be used to do XANES calculations? Thanks. > > > > Felix -- ******************************************************** - 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>
