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Parametrisations used for testing DFTB+

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Parametrisations for testing DFTB+

This repository contains parametrisations (a.k.a. Slater-Koster files) for testing the functionality of the DFTB+ software package. You should download them before testing DFTB+ using the get_opt_externals script within the DFTB+ source tree.

NOTE: Those parameters should only be used for testing DFTB+. Some of them have been modified and may yield physically incorrect results. Never use these parameters for any production runs.

If you wish to obtain parameters for your research, please consult dftb.org for available parameters.

License

You may distribute each test parametrisation within this repository according to its individual license (usually CC-BY-SA). See the LICENSE files in the respective folders for details.

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