From owner-chemistry $#at#$ ccl.net Wed May 13 11:32:00 2009
From: "Uwe Huniar uwe.huniar**cosmologic.de" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Global geometry optimization
Message-Id: <-39312-090513111648-942-Fbx80C5mJa6X5Wl7w61t4Q++server.ccl.net>
X-Original-From: Uwe Huniar <uwe.huniar##cosmologic.de>
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Date: Wed, 13 May 2009 17:16:40 +0200
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Sent to CCL by: Uwe Huniar [uwe.huniar(0)cosmologic.de]
Hello,

Turbomole has an implemented genetic algorithm for global geometry
optimizations in its latest version 6.0.

The problem with such an algorithm is the amount of calculations that
have to be done to get a reasonable number of generations. So while the
program for the genetic algorithm comes with Turbomole 6.0, the scripts
for job submissions (preferable in a queuing system) are not part of the
official distribution - but Turbomole users can get a copy upon request.
However, they have to be adapted to the user's queuing system.

Publications:

The main publication:

M. Sierka, J. Döbler, J. Sauer, G. Santambrogio, M. Brümmer, L. Wöste,
E. Janssens, G. Meijer and K. R. Asmis
Unexpected Structures of Aluminum Oxide Clusters in the Gas Phase
Angew. Chem. Int. Ed. 46 (2007) 3372-3375.

Applications:

D. Santambrogio, E. Janssens, S. Li, T. Siebert, G. Meijer, K.R. Asmis,
J. Döbler, M. Sierka and J. Sauer
Identification of Conical Structures in Small Aluminium Oxide Clusters:
Infrared Spectroscopy of (Al_2 O_3 )_1-4 (AlO)+
J. Am. Chem. Soc. 130 (2008) 15143–15149

G. Santambrogio, M. Brümmer, L. Wöste, J. Döbler, M. Sierka, J. Sauer,
G. Meijer and K. R. Asmis
Gas Phase Vibrational Spectroscopy of Mass-Selected Vanadium Oxide
Cluster Anions
Phys. Chem. Chem. Phys. 10 (2008) 3992 - 4005

Oger E, Kelting R, Weis P, et al.Small tin cluster anions: Transition
> from quasispherical to prolate structures
J. Chem. Phys. 130 (2009) 124305
Nava P, Ahlrichs R Theoretical investigation of clusters of phosphorus
and arsenic: Fascination and temptation of high symmetries
Chemistry - A European Journal 14 (2008) 4039-4045

Esther Oger, Nathan R. M. Crawford, Rebecca Kelting, Patrick Weis,
Manfred M. Kappes, Reinhart Ahlrichs
Boron Cluster Cations: Transition from Planar to Cylindrical Structures
Angew. Chem. Int. Ed. 46 (2007) 8503-8506


Hope that helps,

Uwe


David Marlanov davma7-,-gmail.com schrieb:
> Sent to CCL by: "David  Marlanov" [davma7]|[gmail.com]
> Dear colleagues!
> I'm not professional in quantum chemistry. 
> I did local optimization  in g03 and gamess (us) many times. As I understood global geometry optimization (finding the geometry with global energy minimum) was not implemented in these programs ( I mean Monte Carlo methods, genetic algorithm, etc.). Is there any program in quantum chemistry that can do such kind of  optimization?
> I browsed the net and found many articles about this topic but not implemented algorithm.