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
xtbfeatures are currently supported for g-xTB.