This program computes the electronic structure of periodic materials within Hartree Fock, density functional or various hybrid approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centered Gaussian functions. The code may be used to perform consistent studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids.

CRYSTAL06 runs on Unix/Linux systems or Windows.

Citation: "Crystal - a computational tool or solid state chemistry and physics," Theoretical Chemistry Group at the University of Torino and the Computational Materials Science group in CLRC. Last updated September 18, 2006.

Launch Site
Access CRYSTAL tutorials.
Access free Evaluation copy of CRYSTAL06 for Linux operating systems. (Note: Systems that can be studied with the evaluation version include Be, MgO (bulk and surface), NiO, Si, diamond, graphite monolayer, (SN)x- polymer.)