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)