| Summary: | 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 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 : https://github.com/grimme-lab/xtb/compare/v6.6.0.v6.6.1
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