v1.1.0

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.

v1.0.0

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.