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.


Relevant publications

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

Publications to be cited

O - N - C - H [JCTC2018]


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