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