Quantum chemistry and solid state physics software package

Semiempirical Extended Tight-Binding Program Package

NWChem: Open Source High-Performance Computational Chemistry

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Molecular Orbital PACkage

Light-weight tight-binding framework

Open source stochastic quantum chemistry

General Relativistic Atomic Structure Package

Library first implementation of the D3 dispersion correction

Orbital transfer and automatic multi-reference calculation for quantum chemistry

std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)

Resources for teaching quantum chemistry courses in Bonn

Solution of Hartree-Fock equations within Pople's STO-3G basis set

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

QuAcK: a software for emerging quantum electronic structure methods

Official Repository of the Optados code

A massively parallel library for computing the functions of sparse matrices.

FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.

Two-Dimensional Finite Difference Hartree-Fock Program

Library for calculating exact ligand cone angles