List_of_computational_chemistry_software

# List of computational chemistry software ## Links (Wikipedia order)  `ABINIT` · `AMBER` · `APBS_(software)` · `Ab_initio_quantum_chemistry_methods` · `Abalone_(molecular_mechanics)` · `Advanced_Simulation_Library` · `AlphaFold` · `Amsterdam_Density_Functional` · `Aqueous_solution` · `Ascalaph_Designer` · `Atomic_orbital` · `Atomistix_ToolKit` · `AutoDock` · `Avogadro_(software)` · `BALL` · `BIOVIA` · `BOSS_(molecular_mechanics)` · `Bethe–Salpeter_equation` · `BigDFT` · [[Bioinformatics]] · `Biomolecule` · `Biskit` · `CASINO` · `CHARMM` · `CHEMKIN` · `CONQUEST` · `CP2K` · `CS-ROSETTA` · `Cantera_(software)` · `Car–Parrinello_molecular_dynamics` · `Chemical_kinetics` · `Chemicalize` · `Cheminformatics` · `Chemistry_Development_Kit` · `Coarse-grained_modeling` · [[Comparison_of_nucleic_acid_simulation_software]] · [[Comparison_of_software_for_molecular_mechanics_modeling]] · `Computational_Chemistry_List` · `Computational_chemistry` · `Coot_(software)` · `Coupled_cluster` · `CrystalExplorer` · [[Crystal_structure]] · `Crystallographic_database` · `Crystallography` · `Crystallography_Open_Database` · `DP_code` · `Dalton_(program)` · `Density_functional_theory` · `Dirac_(software)` · `Discovery_Studio` · `Docking_(molecular)` · `ESyPred3D` · `EXC_code` · `Electrostatics` · `Excited_state` · `Extensible_Computational_Chemistry_Environment` · `FDMNES` · `FLEUR` · `FoldX` · `Folding@home` · `FreeON` · `GROMACS` · `Gabedit` · `Gaussian_(software)` · `Ghemical` · `Graphical_user_interface` · `Hartree–Fock_method` · `Homology_modeling` · `Internal_Coordinate_Mechanics` · `JOELib` · `Jmol` · `Kinetic_PreProcessor` · `LAMMPS` · [[List_of_chemical_process_simulators]] · `List_of_chemistry_journals` · `List_of_computational_chemists` · `List_of_molecular_graphics_systems` · `List_of_quantum_chemistry_and_solid-state_physics_software` · `List_of_software_for_Monte_Carlo_molecular_modeling` · [[List_of_software_for_nanostructures_modeling]] · `MADNESS` · `MBN_Explorer` · `MODELLER` · `MOLCAS` · `MOPAC` · `MacroModel` · `Many-body_problem` · `Massively_parallel_quantum_chemistry` · `Molden` · `Molecular_Modelling_Toolkit` · `Molecular_Operating_Environment` · [[Molecular_design_software]] · [[Molecular_dynamics]] · `Molecular_mechanics` · `Molecule_editor` · `Molekel` · `Ms2_(software)` · `Multi-configurational_self-consistent_field` · `NAMD` · `NUPACK` · `NWChem` · `Nanomaterials` · `Newton-X` · [[Nuclear_magnetic_resonance]] · `OctaDist` · `Octopus_(software)` · `OpenAtom` · `OpenMM` · `Open_Babel` · `PARSEC` · `PH` · `PLATO_(computational_chemistry)` · `PSI_(computational_chemistry)` · `Perturbation_theory_(quantum_mechanics)` · `Post–Hartree–Fock` · `Protein_structure_prediction` · `PyMOL` · `PySCF` · `Qbox` · `Quantitative_structure–activity_relationship` · `Quantum_ESPRESSO` · `Quantum_Monte_Carlo` · `Quantum_chemistry` · [[Quantum_mechanics]] · `QuteMol` · `RDKit` · `RMG_(program)` · `RasMol` · `Relativistic_quantum_chemistry` · `SAMSON` · `SHELX` · `SIESTA_(computer_program)` · `Scigress` · `Scripting_language` · `ShelXle` · `Solid-state_chemistry` · `Spartan_(chemistry_software)` · [[Spin_(physics)]] · `Spinach_(software)` · `Swiss-model` · `TeraChem` · [[Thermodynamics]] · `Time-dependent_density_functional_theory` · `UCSF_Chimera` · `VOTCA` · `Valence_bond_programs` · `Vienna_Ab_initio_Simulation_Package` · `Visual_Molecular_Dynamics` · `Winmostar` · `X-ray_spectroscopy` · `YAMBO_code` · `YASARA` > Summary stub · part of Systems Engineering · [Wikipedia source](https://en.wikipedia.org/wiki/List_of_computational_chemistry_software) ## Summary This list enumerates computational [[Chemistry|chemistry]] software used for electronic-[[Structure|structure]] calculations and molecular modeling. Such programs apply quantum-mechanical and molecular-mechanics methods to predict molecular geometries, energies, spectra, and reactivity. Widely used packages include Gaussian, ORCA, NWChem, and GAMESS. The software is foundational to modern chemistry, [[Materials_science|materials science]], and drug discovery. ## Key points - Enumerates computational chemistry software - Performs electronic-structure and molecular modeling - Uses quantum-mechanical and molecular-mechanics methods - Examples include Gaussian, ORCA, and NWChem - Foundational to chemistry and materials science ## Relation to Systems Engineering Computational chemistry exemplifies domain-specific simulation tooling that a systems perspective integrates into larger research-and-development efforts. ## Sources - [List of computational chemistry software — Wikipedia](https://en.wikipedia.org/wiki/List_of_computational_chemistry_software) Back to Systems Engineering ---  ## Semiotic profile > *The semiotic universals this article invokes, machine-derived from the crossref — **unverified** (born so). Populated 2026-07-06 for the Systems room.* **Universals (6):** 🟡 system (6) · 🟡 structure (3) · 🟢 distribution (2) · 🟡 science (2) · 🟡 modern (1) · 🟢 spectrum (1) **Enter by sign:** Systems Semiotic Gateway · Alphabetum · Icon Registry · ← Systems Portal  ## Wikipedia : Wikitube **Strict pair:** [Wikipedia](https://en.wikipedia.org/wiki/List_of_computational_chemistry_software) : [Wikitube](https://en.wikitube.io/wiki/List_of_computational_chemistry_software) ## Previous hub tags Tree parent: [[Systems_engineering]]. Legacy hubs: none. --- *Sources: 1 legacy note. Minted wave 1, 2026-07-30 (v1.6 order).*