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Thursday, 16. January 2020

To Do:

  • Read up on SAPT
  • Check SAPT outputs (none have been picked up as of 15/1 at 11:30pm)
  • Check up on the molclus calcs
  • Write some smarter Jupyter code?
    • Perhaps a way to input a list and compare all the energies specified?

What I did

Only six of the molclus jobs have finishe and none of the SAPT jobs have even been picked up… so today is not going to be the msot interesting

I had a brief meeting with Katya, who said to run the jobs on gadi if they’re not going through on monarch or massive. I want to make sure that the SAPT jobs will run through, so I hope that one of them will get picked up on massive soon. She also suggested dropping the calculation from SAPT2+3 to SAPT2, which i’ve set up.

I’m also trying the run the molclus calcs on 8 cores using M06L to try and speed them up. I can optimise them at M06-2X later, once the conformation search is done.

We’re trying the optimise the Pd and Ni with 1,3-diaminepropane (pn) as the ligand, since a bidentate ligand might be a bit more stable, and it shouldn’t contribute too mucht to the interaction (hopefully)