A powerful and scalable computational tool for solid state chemistry and physics

CRYSTAL is a general-purpose program for the study of periodic systems. The code may be used to perform consistent studies of the physical and chemical properties of crystalline solids, surfaces, polymers, nanotubes (single- and multi-wall) and molecules. The CRYSTAL program computes the electronic structure, structural features, vibrational (harmonic and anharmonic), magnetic, dielectric (linear and non-linear electric susceptibilities up to forth-order), elastic, piezoelectric, photoelastic, thermodynamic (Quasi-Harmonic Approximation) and transport properties of periodic systems, within Hartree Fock, density functional or various hybrid approximations (global and range-separated hybrids).
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. Restricted and unrestricted calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials. A unique feature is the extensive exploitation of symmetry to achieve computational efficiency: 230 space groups, 80 two-sided plane groups, 99 rod groups and helical symmetry, 32 crystallographic point groups and molecular point group symmetry.
See the new features of CRYSTAL 23 »

  • MPP (MPI/OpenMP) - An enhanced massive parallel version of the code to allow users to reach an improved scaling in parallel executing on supercomputing resources.


CRYSPLOT is a modern and flexible online tool that make CRYSTAL more user-friendly. It permits the modification and customization of plots to meet the standards required for scientific graphics. It is targeted for plotting properties of crystalline solids computed with CRYSTAL code and in particular, one can represent band structure and density of states.
CRYSPLOT is distributed free of charge to all CRYSTAL23 users!

CRYSTAL Project History

The CRYSTAL project was started by Cesare Pisani, Carla Roetti and Roberto Dovesi (Theoretical Chemistry Group of the University of Turin) as a Chemist's approach to Solid State in 1977. In 1981 Vic Saunders joined the team and gave a strong impulsion to make the first ab initio general LCAO (Linear Combination of Atomic Orbitals) computer program for periodic systems computationally efficient and numerically accurate.

Since then the project has attracted a few local and international collaborators. The original Hartree-Fock (HF) program for solids has been extended to DFT (Density Functional Theory) and a variety of properties that can now be computed. The implementation of most of the new features was made possible also by a number of graduate and PhD students, as well as post-docs, who have dedicated a part of their life to the development of this project during the years.

Today CRYSTAL is a licensed program with a low cost entry point for Academics that is used in several public and private laboratories all over the world. The total income from licenses is fully reinvested into the project by granting support to PhD students and postdocs for new developments in the program and to allow the research group the facilities needed in their research activity.


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