Subject: Summary:IGLO program

From: <[email-masked]>
Date: Thu, 16 Nov 95 13:12:30 +0000

Dear all,

I have received several requests for sharing the info regarding the IGLO 
program, so here is the summary.

Many thanks to everybody (*) who replied my initial question.

(*) Emil Proynov; Jaime Combariza; David Danovich; Jose A. Dobado; Frederic 
Bouyer; Gerard S. Picard.

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Dear Dr Suner,

In response to your inquiry about IGLO program, one possibility is
to get the KS DFT code deMon, which is appended with IGLO type
procedure of calculating the NMR chemical shifts and coupling
constants. This program has been widely validated and used by
many researchers already, starting of course with the very authors,
Dennis Salahub, Vladimir Malkin and Olga Malkina. If you are interested,
you can obtain more details and negotiate the terms of receiving
the program from Dennis Salahub:

[email-masked]

                Best regards,

                            Emil Proynov
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Guillermo:

El programa IGLO es desarrollado en el grupo de Kutzelnig (sp) en
Bochum Alemania. Segun mi informacion en estos dias estan trabajando
para implementar funciones de tipo gaussian en lugar de 'lobe type'.

Hay algunos requisitos que ellos demandan para poder obtener una copia
del programa y de usarlo. Por ejemplo, hay que mandarles informacion
sobre los proyectos que se quieren investigar y el metodo a seguir.
Creo que tambien ellos quieren revisar los articulos que se quieran=20
publicar.

Pudes revisar los archivos de CCL y ahi encontraras un mensaje con toda
esta informacion.

Jaime Combariza
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Hello Guillermo,

 Please try to get information sheet about MOLPRO from 
http://tcibm2.bham.ac.uk/molpro  or jusr send e-mail to 
Peter Knowles  [email-masked]

Try to contact with Ulrich Fleischer from Bochum about IGLO

 [email-masked]

  David

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. David Danovich               | WWW: 
http://yfaat.ch.huji.ac.il:8080/david.html
Senior Computational Chemist     | E-mail:  [email-masked]
Department of Organic Chemistry  | FAX:          (+972)-2-6585345
The Hebrew University, Givat-Ram | Office phone: (+972)-2-6586934
Campus, 91904 Jerusalem, Israel  | Home phone:   (+972)-2-789544
=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+
************************************************************************

HOLA Guillermo,

Yo tambien voy a empezar a usar el programa MOLPRO, me han dicho que esta
bastante bien, sobretodo la entrada de datos al programa, en la que puedes
usar bucles DO loops, if/elseif etc... con lo cual con un simple fichero de
entrada tienes bastante control del programa.

mira si puedes en la direccion www alli podras obtener el manual, y mas
informacion

http://tcibm.mols.sussex.ac.uk/molpro/molpro.html

los autores del MOLPRO son:

H.-J. Werner
=46acult=E4t f=FCr Chemie
Universit=E4t Bielefeld
33615 Bielefeld,FRG

P.J. Knowles
School of Chemistry and Molecular Sciences
University of Sussex
=46almer, Brighton, BN1 9QJ, UK,

Espero que te sirva de algo esta informacion,

Te saluda desde el frio Zurich un paisano,
Jose
************************************************************************

Hello,

I guess the IGLO program belongs to the METECC packages of E. Clementi.

The Chapter 9 : The IGLO Method. Ab-Initio calculation of magnetic
susceptibilities and NMR shielding tensors (chemical shifts), C. V. Wullen
and W. Kutzelnigg, in Methods and Techniques in Computational Chemistry:
METEEC-94, ed. E. Clementi, Vol. B, Medium Size Systems, Stef, Cagliari,p.
383-421, 1993

describes the methodology.

About the authors:
        Christoph Van Wuller and Werner Kutzelnigg
        Lehrstuhl fur Theoretische Chemie
        Ruhr Universitat Bochum
        Universitatsstr. 150
        D-4630 Bochum, Germany.

Hope this helps. Did you receive others informations?

Frederic Bouyer

<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<-
Frederic Bouyer                           |Tel:(33)-1-43-54-53-84 or
Lab. Electrochimie et de Chimie Analytique|Tel:(33)-1-44-27-67-51 or
E.N.S.C.P.                                |Tel:(33)-1-44-27-66-94
11, rue Pierre et Marie Curie             |Fax:(33)-1-44-27-67-50
75231 Paris Cedex 05 - France             |EMail:[email-masked]
------------------------------------------------------------------------------
              http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/
<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<->-<-
************************************************************************

IGLO is a code for IBM workstations offered by the club Europen METECC.
You can obtained information by mailing to :

Prof.Enrico Clementi, Universite Louis Pasteur
Lab.METECC, 3 rue de l'Universite - 67084 Strasbourg cedex - France.
or by : FAX : 33 88 35 8191
or      TEL : 33 88 35 8190

Cordialement,

 , Directeur de Recherche au C.N.R.S.,
LABORATOIRE D'ELECTROCHIMIE ET DE CHIMIE ANALYTIQUE,
Unit=E9 de Recherche associ=E9e au C.N.R.S. n=B0216,
Equipe : "REACTIVITE EN MILIEUX IONIQUES LIQUIDES"
11 rue Pierre et Marie Curie - 75231 Paris cedex 05 - FRANCE.
Tel : (33) 1.43.54.53.84.
=46ax : (33) 1.44.27.67.50.
WWW Home Page : http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/ (serveur W3
experimental).=20
************************************************************************
************************************************************************

And my original mail was:
>Dear Netters,
>
>I would like to obtain information regarding the IGLO program (or MOLPRO 
>package?) since my aim is to buy it. Could anybody to help me with related 
>info?
>
>Many thanks in advance.

Guillermo A Suner

------------------------------------------------------------------------ 
Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS
E-07071-Palma de Mallorca, SPAIN.
E-mail: [email-masked]    Tel: + 34 71 173498  Fax: + 34 71 173426 
WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html