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Monday, 20. January 2020

To do

  • Read up on SAPT

    • 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