Minnesota Supercomputing Institute
17-ompi
17-mpp, 17-ompi, 17-mpp.test, 17-serial, 17-ompi, 14-mpp, 14, 14-p, 17-1.0.2-ompi.test, 17-mpp.test, 17-ompi-2.1.0, 17-1.0.2-serial, 17-serial
Wednesday, March 29, 2023
17-ompi, 14-mpp, 14, 14-p, 17-1.0.2-ompi.test, 17-mpp.test, 17-ompi-2.1.0, 17-1.0.2-serial, 17-serial
17-serial
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.
To view all available version of CRYSTAL:
module avail crystal
To load and start CRYSTAL:
module load crystal crystal
Specific version of CRYSTAL can be loaded with:
module load crystal/[version]