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Geometry optimization with geomeTRIC, pyBerny, ASE #1

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Geometry optimization with geomeTRIC, pyBerny, ASE#1
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keceliwadejong
@wadejong

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@wadejong
wadejong
opened on Feb 23, 2022

Build geometry optimization, transition state searching and NEB capabilities within NWChemEx

  • Build interface with NWChemEx and geomeTRIC - first priority
  • Build interface with pyBerny - should be trivial after geomeTRIC
  • Build interface with ASE to access NEB

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