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Addition of Hindered Rotor Calculations to AutoTST #16

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nateharms opened this issue Mar 28, 2019 · 0 comments
Open
2 tasks

Addition of Hindered Rotor Calculations to AutoTST #16

nateharms opened this issue Mar 28, 2019 · 0 comments
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@C-Underkoffler
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missing feature Something is missing and needs to be added

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@nateharms
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Currently, AutoTST can generate calculators and write input files for 1-D hindered rotor scans, however, there is a lot of fine tuning that needs to be done in order for this to be successfully implemented. Below is a general ToDo:

  • Adding hindered rotor scans to Arkane input files
  • Addressing discontinuous rotor scans when they occur
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@nateharms @C-Underkoffler