Wednesday, 29. January 2020

To do

• Read deeper into SAPT
• Check SAPT job completeness against SAPT processing notebook
• Check Ni opt jobs
• Read Reimer Paper “The Mechanism of Covalent Bonding” and figure out what Katya wants.
• Manual PES of Pd with the various molecules
  • Find optimal PES locations Genmer? Psi4 with genmer trajectory?
• Compare HOMO energy in the SAPT processing sheet
  • Merge PD dataframes or By multiple keys

What I did

I played around a lot with getting the PES scans to work. Gaussian was behaving exactly like it did with the opt, Psi4 wasn’t converging theSCF

I wrote some more code for Jupyter and SAPT analysis, including \(\varDelta\)homo and correlation heatmaps.

I kicked off the Li jobs as well as rerunning Ni molclus (since we’re doing lone Pd)