xtb version 6.6.1

Many thanks to Sebastian Ehlert (@awvwgk), Johannes Gorges (@gorges97), Albert Katbashev (@Albkat), Susi Lehtola (@susilehtola), Hagen Neugebauer (@haneug), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release.

New features

• Spin-polarization in xTB (#736)
• Allows manual control of cube boundaries via detailed input (#805)
• open-shell WBOs (#833)
• Add torsion potential to GFN-FF for rotation around triple bonded carbon (#787, #793)

Bug fixes

• Fixes a bug that can occur when calculating a hessian (#774)
• Charge and UHF input bug fixes for docking (#771)
• NaN fallback for iff energy (#788)
• Fix Fukui and migrate to vertical.f90 (#799)
• Ensure that metadynamics uses slightly different initial geometry (#807)
• Fixes external Orca calculation (#821)
• Fix GFN-FF printout for oniom and add $ignore topo (#783)
• add pointer for CLI charge initialization (#834)
• Fix GFN-FF bug for specific pi systems (#836)

Refactoring

• Restore support for custom lapack backend (#785)
• Fix CI for MINGW64 (#824)

Other

• Improved aISS output (#796)
• -lmo prints now list of basic atoms (#831)

New Contributors

• Johannes Gorges (@gorges97) made their first contribution in #831

Full Changelog: v6.6.0...v6.6.1