From owner-chemistry@ccl.net Sun Dec 13 05:33:01 2009
From: "teorica.ch=-=unito.it" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: SW to calculate spiral symmetry monodimensional systems with ab-initio methods
Message-Id: <-40906-091213052922-25324-60REzAKj9wv0veQ3AQGu0A() server.ccl.net>
X-Original-From: teorica.ch . unito.it
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Date: Sun, 13 Dec 2009 11:29:04 +0100 (CET)
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Sent to CCL by: teorica.ch/./unito.it
Dear Manuel Melle Franco,

The next release of CRYSTAL will treat helix symmetry.

Carla Roetti
>
>
> ------------------ Messaggio originale -------------------
> Oggetto: CCL:G: SW to calculate spiral symmetry
> monodimensional systems with ab-initio methods
> Da:      "Manuel Melle Franco manuelmelle_._gmail.com"
> <owner-chemistry+/-ccl.net>
> Data:    Sab, 12 Dicembre 2009, 1:01 am
> A:       "Roetti, Carla " <teorica.ch+/-unito.it>
> ----------------------------------------------------------
>
>
> Sent to CCL by: Manuel Melle Franco
> [manuelmelle!A!gmail.com]
> Dear CCL users,
>
> I am  studying periodic monodimensional systems with
> spiral symmetry.
> So far I have been using periodic LCAO codes that use the
> symmetry of
> the system, namely CRYSTAL, and, for testing,  g03.
>
> If I remember right CRYSTAL manual says that it is not
> possible to do
> spiral symmetry and I have never seen such a calculation
> with
> gaussian. I was wondering  if there is a way to use
> gaussian or
> CRYSTAL  with spiral symmetry?
>
> If not does anybody now about software that would do that?
>   Although
> I need to do geometry optimizations, the software does not
> need to
> have analytical gradients (since my systems are highly
> symmetric and
> energies should be cheap enough to do then numerically).
>
> Ideas?
>
> regards
>
> Manuel
>
> ____________________________________________________________
>
> Mohandas K. Gandhi often changed his mind publicly.  An
> aide once asked
> him how he could so freely contradict this week what he
> had said just
> last week.  The great man replied that it was because this
> week he knew
> better.
>
> ____________________________________________________________
>
> Manuel Melle-Franco,
> Investigador Auxiliar do Requimte
> Chemistry Department
> Faculty of Sciences
> University of Porto
> Rua do Campo Alegre,687
> 4169-007 Porto
> Portugal.
> ---------------------------------------------------------
>
> A mind all logic is like a knife all blade. It makes the
> hand bleed
> that uses it.
> Rabindranath Tagore
>
> ---------------------------------------------------------
> Sent from Porto, 13, Portugal
>
>
>
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From owner-chemistry@ccl.net Sun Dec 13 15:00:01 2009
From: "osama Tawfeeq Akoubeh dolkeen,hotmail.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: G03 input file
Message-Id: <-40907-091212053332-10307-giQin7GEz65XNRzxVM89Pg^^^server.ccl.net>
X-Original-From: "osama Tawfeeq Akoubeh" <dolkeen^_^hotmail.com>
Date: Sat, 12 Dec 2009 05:33:28 -0500


Sent to CCL by: "osama Tawfeeq Akoubeh" [dolkeen^hotmail.com]
Hi
anyone know how to change the condition of generating thermodynamic properties at other than STP : selected temperature and pressure


thanks