ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Wrong model chemistry determination when not explicitly specifying the sp level
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- Dominant language
- Python
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Description
When the sp level is equal to the opt (and freq) level, e.g., when simply setting level_of_theory: B3LYP/CBSB7, it results in a weird model_chemistry:
Using ///b3lyp/cbsb7 as a model chemistry in Arkane
(it should have been sp_method/sp_basis//b3lyp/cbsb7).
The correct behavior should be in this case b3lyp/cbsb7//b3lyp/cbsb7
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Research direction
No file or test is named. Search for the handling of level_of_theory and model_chemistry, then reproduce the B3LYP/CBSB7 case; done means equal opt and freq levels produce b3lyp/cbsb7//b3lyp/cbsb7 rather than ///b3lyp/cbsb7.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Clearly specified
- Newbie friendliness
- 45/100