Subject: CCL:Summary - software for periodic systems and Monkhorst points

From: Theoretical Chemistry Group <[email-masked]>
Date: Mon, 17 Jan 2000 15:59:39 +0100

>Date: Thu, 13 Jan 2000 22:43:19 -0500 (EST)
>From: Stefan Fau <[email-masked]>
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>Subject: CCL:Summary - software for periodic systems
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> .... 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 	[email-masked]