This repository contains various parameter sets, which can be used when doing DFTB calculations.
DFTB parametrizations
Various parameterization sets for the Density Functional Tight Binding (DFTB) method
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mio
mio PublicDFTB parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.
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ob2
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pbc
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DFTB parameter set for calculating Zn bulk, ZnO bulk, ZnO surfaces and ZnO with organic molecules
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DFTB parameter set for calculating Ti bulk, TiO2 bulk, TiO2 surfaces, TiO2 with organic molecules
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DFTB parameter set providing long range corrected parameterization for biological and organic molecules
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DFTB parameter set providing modified N-H parameters for mio (for better N-H binding energies)
- mio Public
DFTB parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.
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