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Monday, 3. February 2020

To do

  • Read deeper into SAPT
  • Re-submit the ion pair jobs
  • Figure out how to run the Pd PES jobs
  • look in to ssNMR

What I did

I checked the jobs that ran over the weekend:

  • All the SAPT jobs failed
  • The Ion Pairs:
    • Timed out
    • Linear angles
    • Link 9999 error
  • Both the PES jobs failed

I pulled the output geometry of the failed opt jobs and put them into new input files and resubmitted them to the cluster 🤞

For the Pd PES jobs, I restarted them with more SOSCF iterations (10) and increased the threshold from 5.0e-3 to 5.0e-5