Monday, 20. January 2020

To do

• Read up on SAPT

  • https://www.youtube.com/watch?v=ou0dltm4zl4
  • Write more Jupyter code
  • Update the HF scripts to better match the SAPT scripts
  • allow for comparison of multiple energies at once
  • Submit ethyne-Na SAPT
  • Process the HF results that have finished over the weekend and generate the SAPT scripts. Perhaps to run on gadi.
  • Check on the optimisation of Pd/Ni-en and if it worked, set up the molclus scripts to get the opts going