This is a list of computational chemistry software used for electronic structure calculations, molecular property prediction, and related simulations. The programs listed below implement methods such as Hartree–Fock, Post–Hartree–Fock, density-functional theory, and relativistic formalisms for molecular, biological, and solid-state chemistry systems.
Quantum chemistry
Molecular dynamics
Molecular modeling software
Cheminformatics, docking, and modeling
Utilities and frameworks
See also
Comparison of nucleic acid simulation software Computational Chemistry List Crystallographic database Crystallography Open Database List of chemical process simulators List of chemistry journals List of computational chemists List of computer-assisted organic synthesis software List of molecular graphics systems List of software for Monte Carlo molecular modeling List of software for nanostructures modeling
References
External links Software | Computational Chemical Sciences Open-Source Software Development Group Free and open source software for computational chemistry education Cheminformatics and Molecular Modeling – Translational Informatics Division Best Open Source Chemistry Software 2025 lmmentel/awesome-python-chemistry Cutting-Edge Free Tools To Unlock the Power of Computational Chemistry