crystal

Electronic Structure

Software Description

1

Info

Module Name

crystal

Last Updated On

08/29/2023

Support Level

Secondary Support

Software Access Level

Open Access

Home Page

http://www.crystal.unito.it/index.php

Documentation

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

Agate Modules

Default

17-ompi

Other Modules

17-mpp, 17-mpp.test, 17-ompi, 17-serial, 14, 14-mpp, 14-p, 17-1.0.2-ompi.test, 17-1.0.2-serial, 17-mpp.test, 17-ompi, 17-ompi-2.1.0, 17-serial

Mangi Modules

Default

17-serial

Other Modules

14, 14-mpp, 14-p, 17-1.0.2-ompi.test, 17-1.0.2-serial, 17-mpp.test, 17-ompi, 17-ompi-2.1.0, 17-serial

Mesabi Modules

Default

17-ompi

Other Modules

17-mpp, 17-mpp.test, 17-ompi, 17-serial, 14, 14-mpp, 14-p, 17-1.0.2-ompi.test, 17-1.0.2-serial, 17-mpp.test, 17-ompi, 17-ompi-2.1.0, 17-serial