Our implementation of the DFTB method can perform single point calculations, geometry optimizations, transition state searches, frequency calculations, and molecular dynamics. Molecules as well as periodic systems can be handled ensuring a smooth link with our full DFT codes ADF and BAND. It can be used as a stand-alone command line program, or from the graphical interface.

The DFTB program is orders of magnitude faster than DFT, but requires parameter files to be installed for all pair-wise combinations of atoms in a molecule. Many elements can be handled with the parameter sets included in the distribution. Alternatively, sets of parameters in the SKF format can be downloaded and used from third party sources.

Three models within the DFTB framework are available: standard DFTB, SCC-DFTB (DFTB with self-consistent-charge correction), and DFTB3 (SCC-DFTB with third-order correction). As they have been respectively parametrized, it is important to specify a proper parameter set when applying one of these models.

Release 2017