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Thursday, 9. January 202

To Do

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


The outcome for my basis set search is the following options


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


  • aug-cc-pV(D/T)TZ