Thursday, 13. February 2020¶
- 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¶
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.