Welcome to the CRYSTAL Home Page
Version 2.0.1 is mainly a bugfix release.
All users are encouraged to upgrade to v2.0.1 when possible
The new web site is: www.crystalsolutions.eu
Ordering, payments, download, installation, advice about hardware and other activities unrelated to the use and development of the code will be available through the new web site.
This will allow users to have:
Information about the use and development of the code, tutorials, schools and related events will remain on this web site.
Workshop in memory of Cesare Pisani
Torino (Italy), September 6-7, 2013
The workshop celebrates the life and accomplishments of Cesare Pisani, during his more than fourty-year academic career, and provides an occasion to remember his contributions to computational solid state chemistry and physics. The program features talks by several eminent scientists on the recent developments of theoretical and computational chemistry of crystalline systems.
MSSC2013 - Ab initio Modelling in Solid State Chemistry
London Edition (New Users)
London (UK), September 16-20, 2013
CRYSTAL09 is a major release and the most relevant new features are:
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.
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, surfaces and crystalline solids:
A list of applications in solid state chemistry and physics gives an overview of the program capabilities.