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Hartree-Fock in Python (Modular Implementation)

2025
Quantum ChemistryHartree-FockPython

I implemented a basic Hartree-Fock workflow in Python and validated it with simple reference checks (e.g., single-atom energy and H2 binding energy).

GitHub

What I did

  • Implemented a modular HF pipeline designed for readability and extensions.
  • Checked intermediate matrices and energy terms for correctness.
  • Validated results using simple systems as sanity checks.

Figure

HF project figure

How to run

git clone https://github.com/Gibeom-KIM-02/hf
cd hf
python HF_Driver.py

See the repository README for details.