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xtb version 6.3.2
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@awvwgk awvwgk released this 02 Jul 17:36
v6.3.2
452493c
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Learn about vigilant mode.

Maintenance and bugfix release. Many thanks to @pprcht, @susilehtola and @felixmusil for contributing to this release.

  • Bugfix: Reference occupations for GFN2-xTB were incorrect for d-block elements 🪲
  • Bugfix: CT file charges were not read correctly 🪲
  • Bugfix: The loader API functions for xTB parameters did ignore the optional parameter files 🪲
  • Bugfix: Wigner-Seitz cell generation was erroring on certain architectures 🪲
  • Bugfix: OMP parallelisation of Hessian was not working with solvation models 🪲
  • Bugfix: Turbomole gradient file is written with $gradient but should be $grad 🪲
  • updated metadynamics pathfinder
  • ALPB model is now available
  • Failed geometry optimizations are now rescued to perform a final diagnostic SP before stopping the xtb run
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