Codes

The DFTB method has several implementations, among others the following ones:

Please note, that in order to use DFTB in those codes, you need parameters describing the pair interactions between the atom types. You can download parameters for several atom type combinations from our web site.

Code name	Short description
DFTB+	Fast and efficient open source DFTB implementation with several useful extensions of the original DFTB method. Can be used either as a library or as a standalone executable.
DFTB+/BIOVIA	DFTB+ as part of BIOVIA Materials Studio package, providing a user friendly graphical interface and the possibility to combine DFTB with other higher or lower level methods.
deMon	DFTB integrated in the ab initio DFT code deMon.
AMBER	Amber is a package of molecular simulation programs distributed by UCSF, developed mainly for biomolecular simulations. The current version of Amber includes QM/MM support, whereby part of the system can be treated quantum mechanically, and DFTB is among the quantum mechanical methods available. Amber also has a stand-alone (pure QM) implementation.
ADF	DFTB integrated in the Amsterdam Density Functional (ADF) program suite.
Atomistix Toolkit	DFTB integrated in the Atomistix Toolkit (ATK) program suite.
Gaussian	DFTB in the Gaussian code.
CP2K	DFTB integrated in the ab initio code CP2K
SCINE Sparrow	SCINE Sparrow provides a fast implementation of many semiempirical quantum chemical models. It features DFTB but also provides other models such as PM6.