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How to use frequencies from old ARC jobs #347

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amarkpayne opened this issue Mar 9, 2020 · 2 comments · May be fixed by #393
Open

How to use frequencies from old ARC jobs #347

amarkpayne opened this issue Mar 9, 2020 · 2 comments · May be fixed by #393
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@amarkpayne
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Module: Job Topic: Arkane Type: Question Good for newcomers

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@amarkpayne
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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 amarkpayne self-assigned this Mar 9, 2020
@alongd
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alongd commented Mar 9, 2020

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
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alongd commented Mar 9, 2020

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

@amarkpayne amarkpayne linked a pull request May 7, 2020 that will close this issue
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Module: Job Topic: Arkane Type: Question Good for newcomers
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Allow user to input paths to previous jobs ReactionMechanismGenerator/ARC
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@alongd @amarkpayne