Quantum Mechanics
- Gaussian
- GAMESS
- Jaguar
- Spartan
Molecular Dynamics
- NAMD
Visualization
- VMD (free)
- ChemDraw (Now Available at the UI WebStore)
- ChemDoodle (users with illinois.edu emails address only)
Computational Suites
- MOE
- Schrodinger
Databases
- Cambridge Structural Database (CSD)
- Inorganic Crystal Structure Database (ICSD)