pySCF demo
Colab/jupyter notebook using DFT to determine/plot energies/orbitals of organics and IR spectra of some transition metal complexes...
Caution
I made this 1,000 years ago to share and havent looked at it for a while so take everything with a grain of salt..
Important
Plotting and writing MO's sourced directly from: https://www.andersle.no/posts/2022/mo/mo.html#mo-mo