Monday, 20. January 2020¶
Read up on SAPT
- 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