Addition of Hindered Rotor Calculations to AutoTST
@C-Underkoffler is already working on this.
Since Mar 28, 2019.
Assessment
This issue has not been assessed yet.
Description
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
- Dominant language
- Python
- Stars
- 51
- Forks
- 19
- PR merge metrics
- No merged PRs in 30d
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