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CRYSTAL
Introduction
The CRYSTAL program was jointly developed by the
Theoretical Chemistry Group
at the University of Torino and the
Computational Materials Science group in CLRC.
The program computes the electronic structure of
periodic materials 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. The code may be used to perform
consistent studies of the physical, electronic and magnetic structure of
molecules, polymers, surfaces and crystalline solids.
To Obtain a Copy of CRYSTAL
The current release of CRYSTAL is CRYSTAL03 which is available from
www.crystal.unito.it.
The DLVisualize Graphical User Interface
DL Visualize (DLV v2.3)
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.
Resources for CRYSTAL Users
The CRYSTAL home page provides documentation
and a number of resources for CRYSTAL users.
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.
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