ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
How to use frequencies from old ARC jobs
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@amarkpayne is already working on this.
Since Mar 9, 2020.
Module: Job
Topic: Arkane
Type: Question
- Dominant language
- Python
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- 51
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Description
Describe what you are trying to achieve
I am currently trying to calculate some species thermochemistry using DLPNO in ARC. I have previously calculated the geometry/frequency for the species at a different level of theory though. Is there a way I can notify ARC of this information so that it can use it during the Arkane calculation?
There are two scenarios where I can see this happening, so this may change the approach.
- When the geometry and frequency have been calculated by a prior ARC job
- When the geometry and frequency have been calculated outside of ARC
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