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High Performance Software

CRYSTAL

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. The package CrGraph processes data written by CRYSTAL09 in fortran unit 25, to give graphic outputs in postscript language.

USAGE

Submit a Crystal09 PBS job:

submit_crystal [input_file] [property_file]

Run CrGraph2006 interactively:

/app/crystal/crgra2006/EXE

(EXE = maps06, bands06 and doss06)

LICENSE INFORMATION

For information on supported platforms, versions and licenses, please check the AFRL DSRC Software Page:
http://www.afrl.hpc.mil/software/

VENDOR LINKS