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ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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How to use frequencies from old ARC jobs #347

Open amarkpayne opened 4 years ago

amarkpayne commented 4 years ago

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.

  1. When the geometry and frequency have been calculated by a prior ARC job
  2. When the geometry and frequency have been calculated outside of ARC
alongd commented 4 years ago

Currently no, I agree it's a very desired feature. Let's talk about the best approach to implement it, it might be related to the Scheduler overhaul we'd like to make.

alongd commented 4 years ago

You could write a scripts that creates "fake" restart files with the information you want ARC to consider...