ob2-1-1

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).

List of maximum angular momenta. Use the MaxAngularMomentum option in DFTB+ to specify them.

HsNp
CpOp

Relevant publications

[JCTC2018]J. Chem. Theory Comput., 2018, 14, 115-145.

Publications to be cited

O - N - C - H [JCTC2018]

License

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 the README file and must be included in resulting works.

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