With ADF/DFTB we ship the following parameters:

  • Quasinano 2013:¬†electronic parameters for H-Po, La, Th. Enabling electronic properties like band structures, DOS, UV/VIS, NEGF
  • Quasinano 2015: + repulsive¬†parameters for H-Ca, Br. Enabling geometry optimization, IR spectra, MD.
  • Dresden parameters: C, H, O, N, P, S, Al, Si, Ti, Cu, Na, see $ADFHOME/atomicdata/DFTB/Dresden/README
  • DFTB.org parameters (see Readme or dftb.org website for latest info). Encrypted parameters may also be evaluated during trial
  • Dispersion corrections available (Grimme’s D2 & D3(BJ), London, UFF)

Yes, with DFTB3 and either the Quasinano or the DFTB.org 3ob parameters sets. With other DFTB methods and parameter sets you can use D2, London (ULG) or UFF dispersion.