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)