https://github.com/dftbplus/testparams

Parametrisations used for testing DFTB+
https://github.com/dftbplus/testparams

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Parametrisations used for testing DFTB+

• Host: GitHub
• URL: https://github.com/dftbplus/testparams
• Owner: dftbplus
• Created: 2018-01-18T14:10:59.000Z (over 8 years ago)
• Default Branch: main
• Last Pushed: 2025-06-16T08:57:24.000Z (12 months ago)
• Last Synced: 2025-06-16T09:59:11.845Z (12 months ago)
• Size: 22.8 MB
• Stars: 1
• Watchers: 5
• Forks: 4
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst

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README

          
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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.