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xtb version 6.3.3
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@awvwgk awvwgk released this 17 Sep 10:54
v6.3.3
5b13467
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Learn about vigilant mode.

Maintenance and bugfix release.
Thanks to @haneug, @MtoLStoN, @sespic, @pprcht, @Thomas3R, @susilehtola and @timostrunk for contributing to this version.

  • ALPB solvation model has internal parameters now (new default)
  • --alpb/--gbsa gas/vac will not enable the solvation model
  • MTD can now use a static ensemble for RMSD bias as well
  • MTD time constant can be adjusted from input
  • MOPAC interface can now read dipole moments
  • new --bhess runtype to get hessians on non-equilibrium structures
  • Allow adjusting the imag. cutoff for thermo ($thermo/imagthr=real)
  • Allow scaling of frequencies in thermo ($thermo/scale=real)
  • Allow scaling of complete hessian ($hess/scale=real)
  • --json flag to enable dumping xtbout.json
  • Bugfix: Several workarounds for the NVIDIA compilers (former PGI) 🪲
  • Bugfix: Workaround GCC crashing on empty environment variables 🪲
  • Bugfix: Fixed non-deterministic failure of GFN-FF with GCC compilers 🪲
  • Bugfix: Charges are now handled correctly in PDB case 🪲
  • Bugfix: MOPAC interface reads total energy now from HEAT_OF_FORMATION 🪲
  • Bugfix: Fix error in GFN-FF torsion potential (new GFN-FF 1.0.2 version) 🪲
  • Bugfix: SDF input did not work with total charge in GFN-FF 🪲
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