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Tuesday, 4. February 2020

To do

  • Read deeper into SAPT
  • Figure out how to run the Pd PES jobs
  • Check on the opt jobs

What I did

I mostly spent the day trying to compile Psi4, which i realise is a big waste of time…

Group meeting was cancelled, though I now know that Katya does indeed want me to present my research at group meeting in two weeks 😕

I’ve decided that for the ion pairs, one of the High MO and Low MO combinations is above, it doesn’t matter if it’s above or between

I wrote an extension to the slurm scripts that runs a task with a certain amount of time to go, so as to allow deleting of the scratch if the job times out.