Applications & Systems > > Software > CRYSTAL
DESCRIPTION
The CRYSTAL program was jointly developed by The Theoretical Chemistry Group at the University of Torino and the Computational Materials Science Group at Daresbury Laboratory. The program permits the calculation of wave-function and properties of crystalline systems, using a Periodic Hartree-Fock or Kohn-Sham Hamiltonian or various hybrid approximation, within the Linear-Combination-of-Atomic-Orbitals (LCAO) approximation. The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups, 99 rod groups, 45 point groups are available ). The program can perform Restricted Closed Shell, Restricted Open Shell, and Unrestricted Open Shell HF calculations. All-electron and valence-only basis sets with core pseudo-potentials are allowed.
USAGE
submit_crystal [input_file] [property_file]
LICENSE INFORMATION
For information on supported platforms, versions and licenses, please
check the Consolidated Software Page:
http://www.afrl.hpc.mil/consolidated/softwareAFRL_ALL.php
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