CRYSTAL09

CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The first version was released in 1988 and then five next versions have followed: CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03 and CRYSTAL06. CRYSTAL09 is a major release and the most relevant new features are: - Static polarizability and dielectric tensor through a Coupled Perturbed HF/KS scheme - Phonon dispersion using a direct approach and infrared intensities through a Berry phase approach - Transition state search - Constant pressure geometry optimization of cell constants and atomic positions - Automated calculation of the elastic tensor of crystalline systems - Automated E vs V calculation for equation of state - New GGA functionals for solids - London-type empirical correction for dispersion interactions (Grimme scheme) - Automatic generation of nanotubes from single-layer systems - Helical symmetry for polymers - New tools for initial guess of SCF for d- and f-partly occupied atoms - New tools for the treatment of solid solutions - Revised implementation of Electron Momentum Density analysis and Compton profiles - Enhanced Massive-parallel version (MPPcrystal - distributed memory) CRYSTAL09 is interfaced to CRYSCOR09 for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the local MP2 correlated level 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. Restricted (Closed Shell) and Unrestricted (Spin-polarized) calculations can be performed with all-electron and valence-only basis sets with effective core pseudo-potentials. The program can automatically handle space symmetry (230 space groups, 80 two-sided plane groups, 99 rod groups, 45 point groups are available ). Point symmetries compatible with translation symmetry are provided for molecules. Helical symmetry is now available (up to order 48). Input tools allow the generation of a slab (2D system), or a cluster (0D system), from a 3D crystalline structure, or the creation of a supercell with a defect, or nanotubes (1D system) from a single-layer slab model (2D system). The code may be used to perform consistent studies of the physical and chemical properties of molecules, polymers, surfaces and crystalline solids: structural features, vibrational properties, electronic structure, magnetic properties, dielectric properties, elastic properties. A list of applications in solid state chemistry and physics are available: www.crystal.unito.it/compounds.html