(c) 2017, Thomas Frauenheim, Universität Bremen
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SK set for titanium oxide with organic molecules
================================================

This Slater-Koster file set had been created to handle bulk titanium
oxide, titanium oxide surfaces and the interaction of titanium oxide
with organic molecules within the DFTB-approach. The set extends the
biological mio set, which proved to be very successful in describing
the properties of biological molecules. It has been tested on bulk Ti,
bulk TiO2 (rutile and anatase), various molecules containing Ti and C,
N, H, S or O, and on TiO2 surface interacting with water (see
Ref. [1]). It improves the trans3d set by ensuring the proper
description of bulk Ti and bulk TiO2, while giving comparable accuracy
for Ti in organic molecules.


Required references
-------------------

[1] Grygoriy Dolgonos, Bálint Aradi, Ney H. Moreira and Thomas
Frauenheim, J. Chem. Theory Comput., 2010, 6 (1), pp 266–278
DOI: 10.1021/ct900422c
