An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system programming.
C++ and Python library for Polarizable Embedding
🎉 Simple restricted Hartree-Fock code in Python
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
