AutoTST
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Addition of Hindered Rotor Calculations to AutoTST
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