title: Parametrization of the SCC-DFTB Method for Halogens.
abstract: Parametrization of the approximative DFT method SCC-DFTB for halogen elements is presented. The new parameter set is intended to describe halogenated organic as well as inorganic molecules, and it is compatible with the established parametrization of SCC-DFTB for carbon, hydrogen, oxygen, and nitrogen. The performance of the parameter set is tested on a representative set of molecules and discussed.
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology , Kaiserstr. 12, 76131 Karlsruhe, Germany.
authors.forename: Tomáš
authors.initials: T
authors.lastname: Kubař
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Zoltán
authors.initials: Z
authors.lastname: Bodrog
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology , Kaiserstr. 12, 76131 Karlsruhe, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Gaus
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Christof
authors.initials: C
authors.lastname: Köhler
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Bálint
authors.initials: B
authors.lastname: Aradi
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen , Am Fallturm 1, 28359 Bremen, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim
authors.affiliation: Institute of Physical Chemistry, Karlsruhe Institute of Technology , Kaiserstr. 12, 76131 Karlsruhe, Germany.
authors.forename: Marcus
authors.initials: M
authors.lastname: Elstner