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v2.1 - Final CEH implementation in tblite

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@marcelmbn marcelmbn released this 09 Oct 08:28
· 15 commits to main since this release
v2.1
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marcelmbn Marcel Mueller
SSH Key Fingerprint: gP883EPtKQlbnFO7woWfZYcVTEbAjCuBlrmEZP4Gk1c Learn about vigilant mode.
  • final implementation of the CEH model in the main branch of tblite (https://github.com/tblite/tblite) is used
  • minor corrections in the output
  • more options for the ORCA input (see qvSZP --help)
  • Not published yet: q-vSZPs can be used via --qvSZPs
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