hi I intend to carry out systematic convergence tests for basis sets (Zn, O, Cu, Al, C, H) on polar oxide surfaces with defects (ZnO mainly, O vacancy surfaces, adsorption, etc). I understand that going beyond DZ2P is not possible with the standard procedure described in the manual. Does there exist any database with basis sets of varying quality, or else, is it possible to generate basis sets that can be included by hand (with the full numerical entries, including all coefficients). Since this is for surface calculations, I am interested in PBE, ie, adsorption and barrier energies need to be meaningful
I think that there exist several papers in which series of basis sets of varying quality are compared for oxides (I seem to remember) and also compared to ABINIT planewave results Can anyone send those references? I have been unable to find them Thanks in advance Manuel Perez JIgato
