Update of the pbc, matsci and rare sets 2010-04-08 

The pbc, the matsci and the rare sets have been updated. One of the files in the pbc set had a formal incompatibility, which is detected by recent DFTB+ versions. (The incompatibility does not effect any physical results.) In the matsci set, the interactions involving boron have been updated as the appropriate SK-files contained wrong repulsives. The rare set contained the SK-files with the f-electrons in the wrong format, which have been also fixed now. Please use for those three sets the updated versions!

New set for Ti and TiO2 with organic molecules 2010-01-25 

The new parameter set tiorg had been published. The new set was developed in Bremen (BCCMS) and extends the current mio set with Ti. The set was created to enable a good description of the following systems with DFTB: bulk Ti, bulk TiO₂, TiO₂ surfaces, interaction between the various TiO₂ structures and organic molecules, and Ti in biological systems. It should be preferred over the trans3d set for systems containing non-molecular Ti or TiO₂. [Details...]

New set for various problems in materials science 2010-01-25 

The Theoretical Chemistry group at the Technical University of Dresden made its SK-set for various problems in materials science via DFTB.ORG available. The set contains SK-files for describing alumina, gibbsite, zeolites, imogilite nanotubes, phosphonic acids on BaTiO surfaces, DNA on TiO₂ tubes, BN, B-O-C-H frameworks and some other systems. For details please check the page of the matsci set.

New set for Zn and ZnO with organic molecules 2009-04-02 

The new parameter set znorg had been published. The new set was developed in Bremen (BCCMS) and extends the current mio set with Zn. The set was created to enable a good description of the following systems with DFTB: bulk Zn, bulk ZnO, ZnO surfaces and nanowires, interaction between the various ZnO structures and organic molecules, and Zn in biological systems. [Details...]

New set for Eu in GaN 2008-11-12 

A new parameter set (rare) for treating Eu in GaN had been uploaded to the web page. Other rare earth elements should follow. The set had been created by Simone Sanna (University of Paderborn, Paderborn, Germany).

New SK set for transition metals in biological systems 2007-09-18 

A new parametrisation (trans3d) for 3d transition metals is available. This set extends the biological/molecular set mio. The set was created by Guishan Zheng.

New As-S-H Slater-Koster set available 2007-01-10 

A new special parametrization for chalcogenide glasses is available for download (chalc), which was generated in a collaboration of Prof. Thomas Frauenheim with Prof. Stephen Elliott (Cambridge).