Selected resources
Computational Chemistry
Software and communities supporting electronic-structure theory, molecular simulation, and the interpretation of chemical experiments.
Electronic-structure applications
Official program sites and user resources. External pages evolve; always consult the current documentation for syntax and capabilities.
Dalton / LSDaltonElectronic-structure and molecular-property calculations
GAMESSGeneral ab initio molecular electronic-structure system
GaussianQuantum-chemistry methods and molecular properties
NWChemOpen-source computational chemistry for parallel systems
OpenMolcasMulticonfigurational electronic-structure methods
MolproHigh-accuracy wavefunction-based electronic structure
MOPACSemiempirical quantum chemistry
ORCAElectronic structure, spectroscopy, and molecular properties
Q-ChemElectronic-structure methods and analysis
Computational Chemistry ListLong-running community archive and discussion resource
Molecular dynamics applications
Widely used programs for atomistic simulation, statistical mechanics, and materials modeling.
AmberBiomolecular simulation methods and force fields
CHARMMMacromolecular mechanics and dynamics
GROMACSHigh-performance molecular dynamics
LAMMPSClassical simulation for materials and molecular systems
NAMDScalable molecular dynamics for biomolecular systems
Links have been updated from several older HTTP or relocated addresses. Inclusion is educational and does not imply endorsement of a particular package for every calculation.