(c) 2017, Thomas Frauenheim, Universität Bremen
All rights reserved

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

NOTE: The rights holder(s) for this work explicitly require that the attribution
conditions of this license are enforced. Use in part or in whole of this data is
permitted only under the condition that the scientific background of the
Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
required references are specified in this file and must be included in resulting works.


SVN repository information:
---------------------------
$Id: README 2204 2006-11-27 13:35:58Z niehaus $
$URL: svn+ssh://svn/slako/tags/skful/chalc-0-1/README $


This special parametrization was used to investigate defects in chlacogenide
glasses (amorphous As2S3) and extends the earlier parametrization of the As-S-H 
hyb-0-1 set by using d-orbitals on As. This was necessary in order to get a 
qualitative correct picture for overcoordinated As defects in these systems.

Warning: This set was not optimized for the calculation of reaction and binding
energies. It delivers correct electronics and geometries and can be used for
TD-DFTB calculaions. A general validation wrt to molecules/surfaces/bulk was
_not_ performed.

Requires the mio-0-1 set

 Relevant Publications
----------------------

[1] S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim,
    in Computational Modeling and Simulation of Materials III ,
    edited by P. Vincenzini, A. Lami, and F. Zerbetto 
    (Techna Group s.r.l., Faenza, Italy, 2004) vol. A, pp. 149.
[2] S.I. Simdyankin, S.R. Elliott, Z. Hajnal, T.A. Niehaus,
    and T. Frauenheim, Phys. Rev. B vol. 69, art.no. 144202, 2004. 
[3] S.I. Simdyankin, T.A. Niehaus, G. Natarajan, Th. Frauenheim,
    and S.R. Elliott, Phys. Rev. Lett. vol. 94, art.no. 086401, 2005. 
    
Required references
-------------------
[1] S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim,
    in Computational Modeling and Simulation of Materials III ,
    edited by P. Vincenzini, A. Lami, and F. Zerbetto 
    (Techna Group s.r.l., Faenza, Italy, 2004) vol. A, pp. 149.
