hartree-fock
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation
Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity and simplicity.
C++ and Python library for Polarizable Embedding
QuantUI puts PySCF behind an interactive Jupyter/Voilà UI. Run DFT, MP2, TD-DFT, NMR, geometry optimization, frequencies, and PES scans — visualize structures, orbitals, IR and UV-Vis spectra, all on your laptop.
See the equations of chemistry at work: a Python toolkit for learning and teaching computational chemistry across 14 domains, built on numpy/scipy
GPU Accelerated Numerical Simulation Utility for Quantum Chemistry
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
🎉 Simple restricted Hartree-Fock code in Python
