Initial Release: g-xTB (Development Version)

This release provides the development version of g-xTB, as presented in our ChemRxiv preprint: https://chemrxiv.org/engage/chemrxiv/public-dashboard

📌 Notes on this version

• This release is part of an ongoing parameter optimization, so results may slightly deviate from the benchmark data in the ChemRxiv publication.
• Key trends and qualitative conclusions remain unaffected.
• For setup instructions and usage examples, please refer to the README.md.

⚠️ Important

• This is a preliminary release.
• Linux-only executable.
• Uses numerical gradients (no analytical gradient available yet).

The full implementation, including an analytical nuclear gradient, is under active development and will be released in the coming months.