Documentation for xtb and related software

.. image:: https://readthedocs.org/projects/xtb-docs/badge/?version=latest :alt: Documentation Status :target: https://xtb-docs.readthedocs.io .. image:: https://img.shields.io/github/v/release/grimme-lab/xtb?label=xtb :alt: xtb release :target: https://github.com/grimme-lab/xtb/releases/latest .. image:: https://img.shields.io/github/v/release/crest-lab/crest?label=crest :alt: crest release :target: https://github.com/crest-lab/crest/releases/latest .. image:: https://img.shields.io/github/v/release/grimme-lab/enso?label=enso :alt: enso release :target: https://github.com/grimme-lab/enso/releases/latest .. image:: https://img.shields.io/github/v/release/grimme-lab/CENSO?label=CENSO :alt: CENSO release :target: https://github.com/grimme-lab/CENSO/releases/latest .. image:: https://img.shields.io/github/v/release/grimme-lab/QCxMS?label=QCxMS :alt: QCxMS release :target: https://github.com/qcxms/QCxMS/releases/latest

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 <https://xtb-docs.readthedocs.io>_.

Building this documentation

This documentation is built with sphinx.

You can easily setup sphinx with the provided conda environment file

.. code::

conda env create -n sphinx -f env.yml conda activate sphinx

Build the documentation by invoking

.. code::

make html

Contributors

• Fabian Bohle
• Markus Bursch
• Eike Caldeweyher
• Sebastian Dohm
• Sebastian Ehlert
• Johannes Gorges
• Abylay Katbashev
• Jeroen Koopman
• Julia Kohn
• Hagen Neugebauer
• Christoph Plett
• Philipp Pracht
• Karola Schmitz
• Sarah Schmitz
• Jakob Seibert
• Sebastian Spicher