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Geometry optimization with geomeTRIC, pyBerny, ASE #1

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3 tasks

wadejong opened this issue Feb 23, 2022 · 0 comments

Open

3 tasks

Geometry optimization with geomeTRIC, pyBerny, ASE #1

wadejong opened this issue Feb 23, 2022 · 0 comments

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wadejong commented 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

wadejong assigned keceli and wadejong

wadejong mentioned this issue

Input infrastructure NWChemEx NWChemEx/NWChemEx#7

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