[DFTB-Announce] New SK-sets: matsci & tiorg

[Bálint Aradi]

Dear DFTB-user,

 We would like to draw your attention on two new SK-sets available on
the DFTB.ORG site.

*) The Theoretical Chemistry group at TU Dresden made their SK-set 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.

http://www.dftb.org/parameters/download/matsci/matsci01/

*) The BCCMS uploaded their new tiorg SK-set extending the mio set with
Ti. The set was created to enable a good description of bulk Ti, bulk
TiO2, TiO2 surfaces, interaction between the various TiO2 structures and
organic molecules, and Ti in biological systems. It should be prefered
over the trans3d set for non-molecular Ti and TiO2 systems.

http://www.dftb.org/parameters/download/tiorg/tiorg01/


 We hope, that you'll find the new sets useful.


 Best regards

  Bálint Aradi

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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