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
xtbwith 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