This release introduces a substantially improved g-xTB version with fully analytic gradients. The released code is now based on the xtb program with the tblite library and supports most xtb features.
Changes in 2.0.0:
- move from the
gxtbdevelopment code to thetbliteimplementation interfaced withxtb - support for analytic g-xTB energy gradients
- major changes in the model and parametrization
- extension to all elements up to lawrencium (Z = 1–103)
- statically linked binaries for Linux, Windows, and ARM-based macOS
- no external parameter files required anymore
📌 Notes on this version
- This release is part of an ongoing parameter optimization, and results will differ from the benchmark data in the ChemRxiv publication.
- For installation instructions and usage examples, please refer to the README.md.
⚠️ Important
- This remains a preliminary release.
- Not all
xtbfeatures are currently supported for g-xTB.