theochem / ModelHamiltonian Star 55 Code Issues Pull requests Discussions Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians. quantum-chemistry ising-model heisenberg-model hubbard-model huckel-method model-hamiltonians pariser-parr-pople-model electronegativity-equalization fcidump richardson-gaudin-model tju-model extended-hubbard lattice-model chatgpt Updated Feb 4, 2026 Python
jschrier / HuckelTheory Star 8 Code Issues Pull requests A package for simplifying Huckel calculations and visualizations using the Mathematica 12 Molecule functionality chemistry mathematica quantum-chemistry organic-chemistry huckel-method Updated Oct 25, 2019 Mathematica
LorenzatoMattia / HuKit Star 2 Code Issues Pull requests Discussions Python software for computing and 3D visualizing Hückel molecular orbitals in conjugated systems whith heteroatoms. python chemistry computational-chemistry hamiltonian 3d-models theoretical-chemistry huckel-method orbital-calculations Updated Feb 21, 2026