CRYSTAL23 for Unix/Linux/Intel Mac OS X

Overview

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 Unix/Linux/MacOSX is supplied as binary executables or object files for a number of supported architectures.

Precompiled executables include sequential (crystal, properties) and replicated data parallel version (Pcrystal).
The massive parallel version MPP (distributed memory) is only supplied as object files.

We kindly acknowledge Jorge Garza-Olguin for his invaluable help in testing and documenting the compilation of parallel executables from object files.