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Thursday, 30. January 2020

To do

  • Read deeper into SAPT
  • Check SAPT job completeness against SAPT processing notebook
  • Check Ni opt jobs
  • Check LI opt jobs
  • Read Reimer Paper “The Mechanism of Covalent Bonding” and figure out what Katya wants.
  • Check Pd PES
    • Push on to MOs and SAPT if done

What I did

I kept playing around with the Pd PES, though in the end we decided to use total SAPT2 energy, rather than using DFT to get the single points. naturally this ended in a lot of convergence failure 😛 I have it going now, though it’s kind of crawling…

I processed the outputs form the Li and Ni molclus jobs and the HF and SAPT is either on it’s way, or completely done