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Thursday, 13. February 2020

To do

  • Read deeper into SAPT
  • Check opt jobs
  • Check SAPT jobs
  • Check benzene-Ni - push it through
  • Electron density for a series of ions/base molecules to try and identify changes
  • Jupyter plot for dhomo
  • Change deltas colour in plotly

What I did

5:16 PM

The SAPT jobs timed out, so I kicked them off again, I gave them 48 hours and 32 cores, so they haven’t picked up yet.

I spent most of my day getting plots in Jupyter to look good, though I nutted out a presentation plan for Tuesday and got started on that. It look pretty good to be honest.

I guess now it’s really just time to pull it all together and try and try and figure out what to say/conclude.