Small bugfix release. There will be small numerical differences relative to v2.0.0 due to an additional regularization term in the basis set, but this will not affect the final accuracy.

Changes in 2.0.1:

• fix small gradient error in the basis set (#21)
• raise error if the SCF did not converge (#28)
• add back the CPCM-X binary for the GFN methods (#16)
• tighten default SCF convergence settings for the numerical Hessian and geometry optimization, especially at tight settings
• add a statically linked x86-64-based macOS binary

📌 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 for testing purposes.
• Not all xtb features are currently supported for g-xTB.

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 gxtb development code to the tblite implementation interfaced with xtb
• 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 xtb features are currently supported for g-xTB.

1.1.0 Release: g-xTB (Development Version)

This release updates the g-xTB parametrization slightly but retains the components presented in our ChemRxiv preprint.

Changes in 1.1.0:

• fixed Molden output (cartesian MOs + correct basis set output)
• $GXTBHOME environment variable to define the location of the parametrization
• Updated parametrization

📌 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.

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.