This is a simple python code for Hartree-Fock SCF calculation. And you can set up the molecule with coordinates and basis sets manually and obtain all one-electron and two-electrons integrals needed for HF-SCF calculation.
- Matrix operations were intentionally avoided because they directly reflect all the equations in most textbooks.
In my Raman_analyzer repository, I provided a script to analyze Raman spectra. It works explicitly for analyzing graphene Raman spectra peaks ratios and hwhm data. It will feed the Raman data to the machine learning algorithm.