Wednesday, 29. January 2020¶
- 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)