# Week n+19/20¶

## Monday 8/11¶

### What I did today:¶

• 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 :)

## Tuesday-Wednesday 9-10/11¶

### What I did today:¶

• 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.
• Yes, I know that this isn’t helping me prepare for my thesis defence… \

• Review the few red points left in the thesis (it’s just the intro atm)
• Finish off the rest of the drafty first edit, including all of the front/tail matter
• Implement round 1 feedback suggestions
• Sophie
• Peter
• Alexandr - I’m actually going to ignore a decent chunk of his feedback tbh. His feedback is a bit contentious in places, and he was missing a large chunk of my work/polish when he reviewed it.
• Katya