Crystal

CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly.

The CRYSTAL program computes the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations (global, range-separated and double-hybrids). 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.

• Site web : http://www.crystal.unito.it/
• Versions installées :
  • CRYSTAL06 release 1.0.2

Pour sélectionner la version voulue : utiliser les modules

Par exemple :

module load crystal/06

Deux commandes sont ensuite disponibles :

• crystal
• Pcrystal