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xtb version 6.2.3
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@awvwgk awvwgk released this 16 Mar 12:06
v6.2.3
830e466
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Maintenance and bugfix release. Thanks to Christoph Bannwarth (@cbannwarth) and Jan Unsleber (@nabbelbabbel) for contributing to this release.

  • Bugfix: JSON dump did not return correct version number 🪲
  • Bugfix: Sign error in printout for GFN1-xTB Mulliken charges 🪲
  • Bugfix: PDB charges were not written correctly in PDB output 🪲
  • Bugfix: SRB strain derivatives were wrong 🪲
  • Bugfix: EEQ returns correct energy for one atom systems 🪲
  • The error handling has been completely reworked
  • Improved implementation of CM5 charges
  • Analytical gradients for the Halogen-bond correction
  • Benzene is now available as synonym for toluene for GFN2/GBSA
  • Massively improved C-API
  • Gaussian external input and output formats
  • CMake support for building xtb
  • GCC support for building xtb with both meson and CMake

This release is API compatible to version 6.2.2

Addendum: otool_xtb bash script to fix incompatibility of this release with the Orca 4.2.1 interface

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