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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.

Wentong Zhou's Projects

chinese-poetry icon chinese-poetry

The most comprehensive database of Chinese poetry 🧶最全中华古诗词数据库, 唐宋两朝近一万四千古诗人, 接近5.5万首唐诗加26万宋诗. 两宋时期1564位词人，21050首词。

imip icon imip

This is a python script to generate IMIP surface from a given xyz file.

molden2aim icon molden2aim

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

raman_analyzer icon raman_analyzer

The long-term goal of this script is to automate peak-fitting process of Raman Spectrum.

rampy icon rampy

Python software for spectral data processing (IR, Raman, XAS...)

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