chrinide/xtb_docs

GFN-xTB documentation

This is the official documentation for the semiempirical quantum mechanical (SQM) method which is called extended tight binding (xTB). The xtb program is available for academic use free of charge on request from Stefan Grimme at the xtb-mailing list.

This documentation is currently hosted at readthedocs.org

Contributors

• Fabian Bohle
• Markus Bursch
• Eike Caldeweyher
• Sebastian Dohm
• Sebastian Ehlert
• Jeroen Koopman
• Hagen Neugebauer
• Philipp Pracht
• Karola Schmitz
• Sarah Schmitz
• Jakob Seibert
• Sebastian Spicher

Bugs

please report all bugs with an example input and the used geometry, as well as the --verbose output to the xtb-mailing list.