• CRYSTAL14 RELEASED!

    New features and performance enhancements for an improved
    characterization of periodic systems.

Welcome to the CRYSTAL official web site

CRYSTAL14

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 CRYSTAL14 (v1.0.1).
CRYSTAL14 is a major release and the most relevant new features are:

  • Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme
  • Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...)
  • Raman and IR intensities through a CPHF/KS approach
  • Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems
  • New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids
  • Automatic generation of fullerene-like structures
  • New tools to model low-dimensionality systems (nanorods, nanoparticles, ...)
  • New tools for the treatment of solid solutions
  • Improved Massive-parallel version (MPPcrystal - distributed memory)
  • Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids
  • Internal interface to TOPOND for topological analysis of the charge density



New events in 2014

MSSC2014 - Ab initio Modelling in Solid State Chemistry
London Edition (New Users)
London (UK), September 15-19, 2014

International School on Ab initio Modelling of Solids with CRYSTAL14
Regensburg (Germany), July 20-25, 2014
Registration is open

International Workshop on Modeling of Materials with CRYSTAL
Bundelkhand University, Jhansi (India), March 8-12, 2014

MOLSIM 2014 - Downunder
A school on the fundaments of molecular dynamics and first-principle electronic structure calculations
Perth (Western Australia), February 10-14, 2014



Overview

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 six next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03, CRYSTAL06 and CRYSTAL09.

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 now 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

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