Minnesota Supercomputing Institute
17-mpp, 17-mpp.test, 17-ompi, 17-serial, 14-mpp, 14, 14-p, 17-ompi-2.1.0, 17-ompi, 17-mpp.test, 17-1.0.2-ompi.test, 17-1.0.2-serial, 17-serial
Wednesday, March 17, 2021
14-mpp, 14, 14-p, 17-ompi-2.1.0, 17-ompi, 17-mpp.test, 17-1.0.2-ompi.test, 17-1.0.2-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.