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Friday, 31. January 2020

To do

  • Read deeper into SAPT
  • Check Ni opt jobs
  • Check LI opt jobs
  • Check Benzene NTF2 SAPT

  • Check Pd PES Jobs

    • Push on to MOs and SAPT if done

  • Ion pairs

    • Find the appropriate ions (lowest HOMO, Highest HOMO, neutral HOMO)
    • Set up opt jobs (Ions above, Ions around)

What I did

I figured out and set up the ion pair optimisations and wrote some code to make that a bit easier. I also analysed the results of the Pd PES scans, we decided to use the “knee” (the largest point on the second derivative - the steepest gradient of the first derivative)

Blue is the data, orange is the first derivative and grey is the second derivative
The opt jobs should hopefully be done by Monday, and fingers crossed the last two Pd jobs won’t have further convergence issues.