Week n+19/20¶

Monday 8/11¶

I implemented Michael and India’s feedback, I think that Katya wants to take a final look over this version before she comments on my thesis one last time, so I’ve sent it off to her to take a look
I wrote and packaged up my PyMOL script into a nice little gui and published it to github while I was out at Brunetti’s with a friend :)

I came up with an idea for my partition function from MD work. To reduce the computational cost, I could use the Psi4 QMMM.chargefield approach follow a procedure of:
1. Calculate SP of the ILs
2. Use the SP to generate partial charges of the ILs
3. Apply the partial charges to build a chargefield
4. Optimise the solute in the chargefield
5. Apply DFTD¾ corrections to the optimised geometry following the procedure of:
  - \(\Delta E_{\text{dispersion}}(\text{Solute}) + \Delta E_{\text{dispersion}}(\text{interaction}) =\\ \Delta E_{\text{dispersion}}(\text{system}) - \Delta E_{\text{dispersion}}(\text{ILs})\)
6. From here it should be possible to obtain either the \(\Delta G^\circ\) or \(\Delta E^\circ\) using Psi4
This would however neglect induction/exchange as well as charge transfer, but I’m currently running some SAPT0 jobs to decompose the solute/solvent interaction to see how bad this might actually be for the interaction energy.
- This is definitely not trivial… there’s 4500 basis function in this system, and I need to complete within the 7 day limit on MonARCH.