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Addition of Hindered Rotor Calculations to AutoTST

Open nateharms opened this issue 5 years ago • 0 comments

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

nateharms avatar Mar 28 '19 14:03 nateharms