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)