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Wednesday, 5. 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

12:22 PM

I re-ran the SAPT jobs in the short queue on massive and the Li jobs went through. The Pd and Ni jobs failed though, so I’ve been pushing them through on Rosalind one by one, to tailor the setup to the particulars of the SCF/basis requirements.

I checked on the ion pairs, though I’m kind of avoiding them for the time being…

I tried getting the SAPT results in to Jupyter, but the PD jobs don’t seem to want to be processed.

1:53 PM

I added in some checkboxes to filter out ion classes from the plotly plots in Jupyter, since there is such a massive difference between some of them, particularly, the metals interact so strongly that it overshadows tall the other ions.

I also pushed through the Li jobs on Rosalind, since they kept crashing on massive.


The trick to getting the PD jobs through was to use a Def2-QZVP basis with SOSCF on. Set the maxiter nice and high and they’ve all been converging. If only I could say the same for Ni…

I pushed through some new geometries to optimise for the ion pairs and decided that Benzene-Ni needed to be re optimised, so that’s now running as well.

The only tricky job now is benzene-Ni, but that should be sorted with some new geometry 🤞.