Subject: AM1/PM3 parameters for copper

From: Antonio Fernandez <[email-masked]>
Date: Thu, 17 Oct 2002 09:44:41 -0400

Hi,
Does anyone know where could I get the AM1 and/or PM3 parameters for copper? 
If any, I would like to implement them in MOPAC7.0.

Antonio.

-- 
Antonio Fernandez Ramos
Dpto de Quimica Fisica
Facultade de Quimica
Universidade de Santiago de Compostela
15706 Santiago de Compostela
Spain
E-mail: [email-masked]

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From: "S.I. Gorelsky" <[email-masked]>
Date: Thu, 17 Oct 2002 10:16:51 -0400 (EDT)

Dear Antonio,

AM1, PM3, and PM5 parameters for Cu are in MOPAC 2002. However, they are
not published yet.

With regards,

Serge Gorelsky

> If any, I would like to implement them in MOPAC7.0.
________________________________________________________________

                     S. I. Gorelsky, Ph.D.
          Department  of  Chemistry,  York University
          4700 Keele Street, Toronto, Ontario M3J 1P3
          Canada

          Phone: 416-736-2100 ext#70131
          Fax:   416-736-5936
                http://www.chem.yorku.ca/grad/SG/
________________________________________________________________

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From: David Gallagher <[email-masked]>
Date: Thu, 17 Oct 2002 09:58:20 -0700

Hi Antonio,

MOPAC 2000 and later versions handle Copper with AM1-d. The latest version 
of CAChe MOPAC 2002 includes parameters for Sc, Ti, V, Cr, Fe, Co, Ni, Cu, 
Zr, Mo, Pd, Ag, and Pt for all three methods, PM5, AM1 and PM3. However, 
the parameters would not work in earlier versions of MOPAC without the 
latest d-orbital code modifications.

You can evaluate the latest version of MOPAC 2002 by downloading the CAChe 
WorkSystem version 5.04 from 
http://www.cachesoftware.com/cache/cachedemo_win.shtml

David Gallagher, CAChe Group, Fujitsu

At 09:44 AM 10/17/2002 -0400, Antonio Fernandez wrote:
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