README

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ob2-1-1
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(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
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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.


Description
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This set of parameters is part of the Parametrization for Organic and Biological
Molecules (OB2) has been specifically designed for Long-range Corrected Density
Functional Tight Binding (LC-DFTB2).  Comprehensive benchmark tests for C-H-N-O
can be found in J. Chem. Theory Comput., 2018, 14 (1), pp 115–12. Please also
consult the paper for the details and use cases of the various sets (base,
shift, split).

The elements should be used with following maximal angular momenta:

H:s, C: p, N: p, O: p


PUBLICATIONS TO BE CITED
[JCTC2018]   J. Chem. Theory Comput., 2018, 14 (1), pp 115–12, 
             DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947