This is the official documentation for the extended tight binding (xtb) program package and related or dependent methods, like the conformer-rotamer ensemble search tool (crest) and the energetic sorting of conformer rotamer ensembles (enso) program.
Get the latest version of of the programs by clicking on the respective badge.
This documentation is currently hosted at readthedocs.org.
This documentation is built with sphinx.
You can easily setup sphinx with the provided conda environment file
conda env create -n sphinx -f env.yml conda activate sphinx
Build the documentation by invoking
make html
- Fabian Bohle
- Markus Bursch
- Eike Caldeweyher
- Sebastian Dohm
- Sebastian Ehlert
- Jeroen Koopman
- Hagen Neugebauer
- Philipp Pracht
- Karola Schmitz
- Sarah Schmitz
- Jakob Seibert
- Sebastian Spicher
- Johannes Gorges