CRYSTAL 2003
by the Theoretical Chemistry Group at the University of Torino
The CRYSTAL program computes the electronic structure of periodic systems within
Hartree Fock, density functional or various hybrid approximations. The Bloch functions
of the periodic systems are expanded as linear combinations of atom centred Gaussian functions.
Powerful screening techniques are used to exploit real space locality. The code may be used to
perform consistent studies of the physical, electronic and magnetic structure of molecules,
polymers, surfaces and crystalline solids.
The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups,
99 rod groups, 45 point groups are available ). Point symmetries compatible with translation
symmetry are provided for molecules. Input tools allow the generation of a slab (2-D system),
or a cluster (0-D system), from a 3-D crystalline structure, the elastic distortion of the lattice
or the creation of a supercell with a defect. The program can perform Restricted Closed Shell,
Restricted Open Shell, and Unrestricted calculations. All-electron and valence-only basis sets
with effective core pseudo-potentials are allowed.
CRYSTAL is one of the most popular general-purpose programs for the study of crystalline solids,
and the first which has been distributed publicly.
Under Construction
