CRYSTAL

Computational tool for solid state physics and chemistry. The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn- Sham Hamiltonians (adopting an Exchange-Correlation potential following the DFT postulates of ) can be used. Systems periodic in 0 (molecules, 0D), 1 (polymers, 1D), 2 (slabs, 2D), and 3 dimensions (crystals, 3D) are treated on an equal footing. In each case the fundamental approximation made is the expansion of the single particle wave functions ('Crystalline Orbital', CO) as a linear combination of Bloch functions (BF) defined in terms of local functions, i.e. Atomic Orbitals.