crystal

Summary

• Module Name: crystal

• Support Level: Secondary Support

• Software Access Level: Open Access

• Home Page: http://www.crystal.unito.it/index.php

Software Description

The CRYSTAL program computes the electronic structure of periodic systems 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.

General Linux

To load this module for use in a Linux environment, you can run the command:

module load crystal

Depending on where you are working, there may be more than one version of crystal available. To see which modules are available for loading you can run:

module avail crystal