CCL:Summary - software for periodic systems and Monkhorst points

>Date: Thu, 13 Jan 2000 22:43:19 -0500 (EST)
 >From: Stefan Fau <fau { *at * } qtp.ufl.edu>
 >X-Reply-To: Stefan Fau <fau { *at * } qtp.ufl.edu>
 >Subject: CCL:Summary - software for periodic systems
 >To: chemistry { *at * } ccl.net
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 >Sender: "Computational Chemistry List" <chemistry-request { *at
 * } ccl.net>
 > .... finally, I present the summary.
 >
 >..............
 >
 >* C. Pisani, J. Mol. Struc. (THEOCHEM) 1999, 463, 125
 >  A review article on band structure calculations.
 Pisani's paper quotes CRYSTAL, an ab initio program jointly developed by
 the Theoretical Chemistry Group at the University of Torino and the
 Computational Materials Science Group at Daresbury Laboratory.
 The CRYSTAL program permits the calculation of wave-function and properties
 (band structure, density of states, charge and spin density, electrostatic
 potential, Fermi contact, elastic constants ..) of crystalline systems,
 using a Periodic Hartree-Fock or Kohn-Sham Hamiltonian or various hybrid
 approximation, within the Linear-Combination-of-Atomic-Orbitals (LCAO)
 approximation.
 The program can automatically handle space symmetry (230 space groups, 80
 two-sided plane groups, 99 rod groups, 45 point groups are available ).
 Monkhorst points are generated for each structure.
 Cost 500$ educational.
 See http://www.ch.unito.it/ifm/teorica/crystal.html
 Roberto Orlando
 Theoretical Chemistry Group
 University of Torino
 Via Giuria 5 - I 10125 Torino
 Italy
 Phone: 	+39 011 670 7564
 Fax:	+39 011 670 7855
 E mail 	u107 { *at * } ch.unito.it