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.

Parsers and algorithms for computational chemistry logfiles

Quantum chemistry program executor and IO standardizer (QCSchema).

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

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