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

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

QUESTDB: A Database of Highly-Accurate Excitation Energies

Electronic structure calculations using Julia

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

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

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

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

Thomas Relativistic Electronic Structure Calculation

Script to help start and use ORCA quantum chemistry software

A repository containing tutorials for electronic structure analysis

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.

Compute RIXS and XAS spectra from orbitally-resolved density of states

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

Paper describing the electronic phase transition from a topologically trivial semimetallic phase to nontrivial QSHI phase when thinning down RE-V material to ultrathin limit