### Collaboration with J. Hirst at Nottingham Molecular physics is really cool, it's like quantum mechanics but still feels pre-paradigmatic. There seems to be a wide range of approached in the field so I'm excited to try different things here. I have gotten more recently interested in how light interacts with molecules, and computing spectra from proteins. I find that circular dichroism would be useful in quickly computing predicted spectra for generated proteins, and it's still a challenge to compute predicted spectra from first principles. - [x] do the analysis of energies ✅ 2025-07-15 - [x] do the table of energies ✅ 2025-07-15 - [x] follow up on the last 🔼 jonathan email on the table of energies - need to follow up on this ✅ 2025-07-22 - [x] need to see why caspt2 and ms-caspt2 has weird energy differences. need to try look at the edge case on the other thing. I checked alpha and beta strand cases. This seems to be the main blocker for now ✅ 2025-09-04 - [x] need to check the beta strand anomalous case ✅ 2025-07-29 - [x] Correct the data collection case - the arrangement is wrong ✅ 2025-08-13 - [x] need to ask about why the SS and MS stuff is different ✅ 2025-08-19 - [x] do the outlier detection after we diagnise the CASPT2 vs MS-CASPT2 differences ✅ 2025-08-19 - [x] make the visualisation plots a bit clearer for the nottingham project ✅ 2025-08-19 - [x] review what we have left for nottingham later ✅ 2025-08-23 - [x] need to do conformation specific plots ✅ 2025-08-23 - [x] need to reduce the range of the colour plots of the top down images ✅ 2025-08-23 - [x] plot individual surfaces for the 3d lines ✅ 2025-08-24 - [x] need to revise the mechanics of the diabatisation procedure ✅ 2025-09-04 - [ ] Run sample dichrocalc computations. - [ ] Need to create a python version of the diabatisation procedure since the fortran one is outdated and hard to run - [ ] Find interesting topics at the Royal Society of Chemistry conference - see if there is anyone that I can reach out to on this front.