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xtb version 6.3.0
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@awvwgk awvwgk released this 27 May 11:12
v6.3.0
007a174
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Feature release with a novel method, new runtypes and more periodic boundary conditions. Many thanks to Sebastian Spicher (@sespic) for contributing to this release.

  • Bugfix: missing symmetry numbers for S4, S8, T, Th and O 🪲
  • Bugfix: D4-ATM gradient for GFN2-xTB was slightly off 🪲
  • new format for the parameter files for the xTB Hamiltonians
  • GFN-FF implemented (see DOI: 10.1002/anie.202004239)
  • 2D to 3D structure conversion for 2D connection tables in (sdf/mol)
  • improved defaults for optimizer (RF based for less than 500 atoms, L-BFGS based otherwise)
  • GFN1-xTB available under periodic boundary conditions
  • new identifier system for the input
  • new submodule: info, thermo, topo
  • first stable C-API version (1.0.0)
  • Deprecation: Python API has been migrated to https://github.com/grimme-lab/xtb-python
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