Semiempirical Extended Tight-Binding Program Package

Python module for quantum chemistry

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Parsers and algorithms for computational chemistry logfiles

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Quantum chemistry program executor and IO standardizer (QCSchema).