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DFTB parameter set for boron systems (solids and molecules)
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(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. The set is intended as addition to the mio-set for organic molecules. The parameterization was done on molecular reference systems but seems to work also for boron systems with periodic boundary conditions [JCTC12]. Required references ------------------- [JCTC12] J. Chem. Theory Comput., 2012, 8, pp 1153–1163.
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DFTB parameter set for boron systems (solids and molecules)
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