On Wed, Feb 17, 2010 at 7:35 AM, P.Canepa <[email protected]> wrote:
>
> Dear Bob,
> have you got my e-mail along with some example of crystal outputs?
>
> I saw Jmol can deal with the optimization of gaussian Structure! Which
> class is doing it, I would like to implement it for CRYSTAL, since now I can
> open the structure correctly!
>
> Futhermore there is any class which exploit the symmetry of the crystal in
> Jmol? It is compatible with the 230 space groups defined into the
> international tables for crystallographers? Does this read Space Groups
> express with the Hermann-Mauguin notation?
>
yes -- there are some ambiguities there. Better if the Jones-Faithful
operators are available.
>
> Thanks, Piero
>
> --
> Pieremanuele Canepa
> Room 104
> Functional Material Group
> School of Physical Sciences, Ingram Building,
> University of Kent, Canterbury, Kent,
> CT2 7NH
> United Kingdom
>
> e-mail: [email protected]
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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