Note that while the symmetry generally reduces to identity in large molecules, large crystalline system usually show many symmetry operators. ![]() This allows significant reduction of the computational cost for periodic calculations. The main advantage of the crystal code is due to the deep and optimized exploitation of symmetry, at all levels of calculation (SCF as well gradients and vibrational frequencies calculations). The two programs can be linked, letting you view a crystal structure in one window, and its powder diffraction pattern in another. One-electron properties and wave function analysis can be computed from the SCF wave function by running the program properties. CrystalDiffract 7 is designed to work with CrystalMaker 11, reading from saved crystal files to simulate diffraction properties. At the end of the SCF process, the program crystal writes information on the crystalline system and its wave function as unformatted sequential data in Fortran unit 9, and as formatted data in Fortran unit 98. The crystal program is dedicated to perform the SCF calculations, the geometry optimizations, and the frequency calculations for the structures given in input. The program is built of two modules: crystal and properties. Earlier versions were CRYSTAL88, CRYSTAL92, CRYSTAL95, CRYSTAL98, CRYSTAL03, CRYSTAL06, CRYSTAL09 and CRYSTAL14 (latter was released in June 2014). Llunell from Theoretical Chemistry Group at the University of Torino and the Computational Materials Science Group at the Daresbury Laboratory near Warrington in Cheshire, England. CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it can also be used for single molecules.
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