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Welcome to the CRYSTAL official web site

Victor R. Saunders (1943-2018)


Our dear friend and colleague Victor "Vic" R. Saunders, one of the main developers of the CRYSTAL code, passed away at the beginning of March, 2018.
All those who have worked and interacted with him, all his friends, and colleagues, will deeply miss him.

Upcoming events in 2018

MSSC2018 - Ab initio Modelling in Solid State Chemistry
Torino Edition
Torino (Italy), September 2-7, 2018

In memory of Claudio M. Zicovich-Wilson and Victor R. Saunders

MSSC2018​ ​- Ab initio Modelling in Solid State Chemistry
London Edition (New Users)
London (UK), September 17-21, 2018

CRYSTAL Tutorials: web site restyling

A renewed and restyled version of the CRYSTAL Tutorials web site is now available online. Tutorials have been also updated to cover the new features of CRYSTAL17.

We are very grateful to Giorgia Beata and Gianpaolo Perego (Crystal Solutions - Aethia s.r.l.) for their invaluable work in the editing and restyling of the web site.

CRYSTAL on the cover

The massively parallel version of the CRYSTAL17 program has recently been presented on a paper entitled “Large Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code” [J. Chem. Theory Comput., 13, 5019-5027 (2017)]

The performance of the code in terms of parallel efficiency, speed-up and memory distribution attracted the attention of the Editors of the Journal who decided to highlight the study on the cover of the October 2017 issue.

“The effective exploitation of high-performance computing (HPC) resources allows for extending the application domain of quantum-mechanical simulations towards the study of large, chemically- and structurally-complex systems. The massively parallel version of the CRYSTAL program for condensed matter applications is shown to run and scale efficiently up to 32,000 cores on HPC architectures for the study of systems containing up to 14,000 atoms per cell.”

This is not the first time CRYSTAL makes it to the cover of international scientific Journals. Read more >>


The new version of CRYSTAL is available and can be downloaded from the CRYSTAL solutions web site

The CRYSTAL Team is pleased to announce the release of CRYSTAL17 (current version: v1.0.1).
CRYSTAL17 is a major release and the most relevant new features are:

  • Implementation of the DIIS convergence accelerator (set as a default) for the SCF and CPHF/KS (first- and second-order) self-consistent procedures
  • Implementation of a fully-automated scheme for the evaluation of volume-dependent thermal properties through the Quasi-harmonic Approximation (QHA). Lattice thermal expansion (isotropic and anisotropic), constant-pressure thermodynamic properties, P-V-T equation-of-state, Gruneisen parameters, thermal dependence of the bulk modulus (isothermal and adiabatic) are computed;
  • Implementation of Grimme’s -D3 correction of DFT for dispersive interactions (including both two- and three-body terms) with all default parameters stored internally in the code (not to be given by input).
  • Implementation of the Grimme’s geometrical CounterPoise (gCP) empirical correction to remove the BSSE
  • Composite methods for molecular crystals, namely: HF-3c and PBEh-3c
  • Implementation of new range-separated hybrid functionals based on the ITYH scheme: LC-BLYP, SC-BLYP, CAM-B3LYP
  • Extension of the CPHF/KS module to some range-separated hybrids, namely: wB97, wB97-X, LC-BLYP, SC-BLYP, CAM-B3LYP, RSHXLDA
  • Automated implementation of self-consistent hybrid functionals
  • Possibility of fractional charge and spin
  • Hirshfeld-I partitioning scheme for the electron charge density
  • Dynamic first hyper-polarizability (Second Harmonic Generation and Pockels tensors)
  • Extension of the calculation of the second hyper-polarizability to open-shell systems when using LDA and GGA functionals
  • Vibrational contribution to first hyper-polarizability
  • Calculation of the elastic tensor under hydrostatic pressure; complete directional analysis of elastic wave velocities through merge of the AWESOME code
  • Analytical piezoelectric tensor through a CPHF/KS approach
  • Nuclear-relaxation contribution to elastic and piezoelectric tensors through the evaluation of the "internal-strain" tensor
  • Calculation of the Piezo-optic tensor
  • Total and projected vibrational density-of-states (VDOS); Neutron-weighted VDOS for Inelastic Neutron Scattering (INS)
  • Evaluation of the spin-contamination
  • Restored option for Restricted-Open Hartree-Fock (ROHF)
  • Calculation of the XRD spectrum from XRD structure factors
  • 3D plotting of crystalline orbitals
  • Evaluation of electronic transport properties (electron conductivity, Seebeck) using semiclassical Boltzmann transport theory and analytical evaluation of band velocities
  • Interface with the WanT public code to evaluate the coherent electron transport
  • CRYSPLOT: A new web-oriented application for an easy visualization of computed properties


CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The first version was released in 1988 and then seven next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03, CRYSTAL06, CRYSTAL09 and CRYSTAL14.

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations (global, range-separated and double-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 (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials.

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. Helical symmetry is available (up to order 48).
Input tools allow the generation of a slab (2D system), or a cluster (0D system), from a 3D crystalline structure, or the creation of a supercell with a defect, or nanotubes (1D system) from a single-layer slab model (2D system).

The code may be used to perform consistent studies of the physical and chemical properties of molecules, polymers, nanotubes, surfaces and crystalline solids:

  • Structural features
  • Vibrational properties
    • More information can be found at the following link
    • Examples of graphical animations of vibrational modes are shown here
  • Electronic structure
  • Magnetic properties
  • Dielectric properties (linear and non-linear electric susceptibilities up to forth-order)
  • Elastic, piezoelectric and photoelastic properties
  • Thermodynamic properties (Quasi-Harmonic Approximation)
  • Transport properties

A list of applications in solid state chemistry and physics gives an overview of the program capabilities.