NWChem: Open Source High-Performance Computational Chemistry

QUICK: A GPU-enabled ab intio quantum chemistry software package

Domain specific library for electronic structure calculations

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

QuAcK: a software for emerging quantum electronic structure methods

QUESTDB: A Database of Highly-Accurate Excitation Energies

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

Augmented Plane Waves (both APW and LAPW), band structure computation

Electronic structure calculations using Julia

Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software

Simple (and slow) 1e, 2e, 3e and 4e integral package for Gaussian basis functions

A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

Thomas Relativistic Electronic Structure Calculation

Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC

Script to help start and use ORCA quantum chemistry software

A repository containing tutorials for electronic structure analysis

Python interface to compute thermodynamic analyses of spin crossover in molecules and solid state materials

Matrix classes for matrices that are block-tridiagonal. Contains specialized class that uses a specialized algorithm for inverting these types of matrices. Much faster than the numpy and scipy equivalents when a particular matrix is block tridiagonal and large enough.

Collection of Computational Chemistry Scripts and Helper Utilities