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.