CRYSTAL23 for Windows

CRYSTAL23 for Windows


CRYSTAL23 is a general-purpose program for the study of periodic systems. Therefore, the code may be used to perform consistent studies of the physical and chemical properties of crystalline solids, surfaces (slab model), polymers, nanotubes and molecules.

The CRYSTAL23 program computes the electronic structure, structural features, vibrational, magnetic, dielectric and elastic properties 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 and space symmetry is fully exploited.

CRYSTAL23 for Windows (64 bit) is supplied as self extracting file, including the graphical package Crgra, and a Windows interface written by P. Ugliengo to prepare the input and submit jobs.
See also Installation instructions.