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  • UMass Lowell

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WentongZhou/README.md

Hi there 👋

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.

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