8000 Release Release 1.0.0 · qcscine/readuct · GitHub
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Release 1.0.0
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@reiher-research-group reiher-research-group released this 12 Jun 13:31
· 8 commits to master since this release
1.0.0
159d38d

Initial release with the following features:

  • Support the following tasks:
    • Single point calculations
    • Hessian calculations
    • Structure optimizaitons
    • Transition state searches
    • Intrinsic reaction coordinate (IRC) calculations
    • Artifial force induced reaction (AFIR) calculations
  • Support for task chaining
  • Interfaces to SCINE Sparrow and ORCA
  • Python bindings
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