Thursday, 9. January 202

To Do

• Read up on SAPT
  • https://www.youtube.com/watch?v=ou0dltm4zl4
• Research the best basis set for Ni and Pd separately
• Check output from Molclus jobs
• Build and run the ethyne-PD and ethyne-Ni jobs - Not ready yet…

I wrote a script to process and extract data from the Molclus output. It goes through the gaussian output files, checks if it’s converged, extracts the energy and geometry (through openbabel) and combines the structures into a single xyz file, outputting the energies to csv for further processing.

\(\ce{N(SOOCF3)2}\) was wrong, so I had to rebuild and re-optimise that structure, including a trans variant.

• It’s still having issues, so you’re going to need to look in to this

SO MANY PAPERS…

The outcome for my basis set search is the following options

Pd

• aug-cc-pV(D/T)TZ-DK
• aug-cc-pV(D/T)Z-PP

Ni

• aug-cc-pV(D/T)TZ