Software Summary
Last Updated On: 

Monday, May 14, 2018

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