crystal
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.
Info
Module Name
crystal
Last Updated On
08/29/2023
Support Level
Secondary Support
Software Access Level
Open Access
Home Page
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