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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

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)