The CRYSTAL program permits the calculation of wave-function and properties (band structure, density of states, charge and spin density, electrostatic potential, Fermi contact, elastic constants ..) of crystalline systems, using a Periodic Hartree-Fock or Kohn-Sham Hamiltonian or various hybrid approximation, within the Linear-Combination-of-Atomic-Orbitals (LCAO) approximation.

The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups, 99 rod groups, 45 point groups are available). Monkhorst points are generated for each structure.

See http://www.ch.unito.it/ifm/teorica/crystal.html or http://www.cse.clrc.ac.uk/Activity/crystal