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