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xtb version 6.2
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@awvwgk awvwgk released this 30 Sep 14:18
v6.2
29ce1a1
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awvwgk Sebastian Ehlert
GPG key ID: FCA377106E7154A1
Learn about vigilant mode.

First GH release of xtb, so we are finally open source now. For older version, compare the changelog at read-the-docs

  • Bugfix: Fukui index calculation 🪲
  • Bugfix: wrong forces in FIRE optimizer 🪲
  • Bugfix: $cube instructions were not read 🪲
  • Bugfix: Input error for $gbsa data group 🪲
  • GFN0-xTB Hamiltonian consistent with ChemRxiv preprint
  • periodic boundary conditions for GFN0-xTB
  • preliminary implicit solvation model GBSA for GFN0-xTB
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