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Published August 1, 2023 | Version v6.2.3
Software Open

grimme-lab/xtb: xtb version 6.6.1

Creators

  • 1. Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany
  • 2. Department of Chemistry, Stanford University, Stanford, California 94305, United States

Description

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

Files

grimme-lab/xtb-v6.6.1.zip

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Additional details

Related works

Is supplement to
https://github.com/grimme-lab/xtb/tree/v6.6.1 (URL)

References

  • S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
  • C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
  • P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1
  • E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215
  • E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222
  • S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605
  • V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b
  • S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143