grimme-lab/g-xtb v1.1.0

on GitHub

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.