CRYSTAL

Software Summary

Mesabi

Default Module: 

17-ompi

Other Modules Available: 

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

Last Updated On: 

Thursday, April 2, 2020

Mesabi K40

Default Module: 

17-ompi
Other Modules Available: 

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

Last Updated On: 

Thursday, April 2, 2020

Mangi

Default Module: 
17-serial
Other Modules Available: 

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

Last Updated On: 

Thursday, April 2, 2020

Mangi v100

Default Module: 

17-serial
Other Modules Available: 

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

Last Updated On: 

Thursday, April 2, 2020

NICE

Default Module: 

17-serial

Other Versions Available: 

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

Last Updated On: 

Thursday, April 2, 2020

Last Updated On: 

Thursday, April 2, 2020

Support Level: 
Secondary Support
Software Access Level: 
Open Access
Software Categories: 
Electronic Structure
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.