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How to use frequencies from old ARC jobs

Open amarkpayne opened this issue 5 years ago • 2 comments

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

amarkpayne avatar Mar 09 '20 16:03 amarkpayne

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 avatar Mar 09 '20 17:03 alongd

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

alongd avatar Mar 09 '20 17:03 alongd