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Friday , 24. January 2020

To do

  • Read deeper into SAPT
  • Process any Molclus jobs that have completed
  • Investigate hydrogen bonding potential as a quantifiable entity
  • Add N to all metal basis sets

What I did

I kept chasing up and experimenting with Pd-pn, to try and get it to optimise, but it keeps seeming to implode in gaussian. I’ve been optimising on Rosalind with Psi4 in the meantime, since it seems to be behaving nicely.

I processed all the molclus outputs and have a rather large queue of SAPT jobs on massive to run over the weekend.

I resubmitted all the metal opts on Psi4 running from my own miniconda install… oh yeah, I installed conda into my home directory

I wrote a script to extract geometry from Psi4 optimisations and expanded on the chkoptprogress script to detect the input format and work for both Psi4 and Gaussian.