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The CRYSTAL program was jointly developed by the Theoretical Chemistry Group at the University of Torino and the Computational Materials Science group in STFC. CRYSTAL is an all electron, first principles simulation code implementing both Hartree Fock and density functional approaches in periodic systems. The wave functions are expanded in atom-centred Gaussian type orbitals (GTOs) providing a highly efficient and numerically precise solution with no shape approximation to the density or potential. Powerful screening techniques are used to exploit real space locality. The code may be used to perform consistent studies of the physical, electronic and magnetic structure of molecules, polymers, surfaces and crystalline solids.

Resources for CRYSTAL Users

The current release of CRYSTAL is CRYSTAL09 which is available from the CRYSTAL home page which also provides documentation and a number of resources for CRYSTAL users. There are very useful tutorials to learn how to use CRYSTAL that range for beginners to advanced and these are recommended for beginners use. Tutorials

New Functionality

A Technical Report on the implementation of the climbing-image nudged elastic band method within CRYSTAL is available here

For more information about CRYSTAL please contact crystal@dl.ac.uk or crystal@unito.it.

The DLVisualize Graphical User Interface

DL Visualize (DLV v3.0) provides an interface to CRYSTAL and a number of other materials simulation programmes. DLV supports geometry editing, job submission and the display of structures and properties.

Projects using CRYSTAL.

The computational material sciences group at STFC use CRYSTAL as essential software in order to carry out their research. Some examples of projects done using CRYSTAL are: