Subject: CCL: MNDO/PM3/AM1 parameters for Transition metals

From: David Gallagher <dgallagher-.at.-cachesoftware.com>
Date: Tue, 27 May 2003 10:16:53 -0700

Hi Tapas,

To calculate transition metals you would need a version of MOPAC that 
handles d-orbitals, such as MOPAC 2002 which currently includes parameters 
for Sc, Ti, V, Cr, Fe, Co, Ni, Cu, Zn, Zr, Mo, Pd, Ag, Cd, Pt, Hg. There is 
a table of accuracies by element for MNDO, AM1 PM3, and the new PM5 method 
at: http://www.cachesoftware.com/mopac/Mopac2002manual/Stats_for_heats.html

You can get more information about MOPAC at 
http://www.cachesoftware.com/techsupport/mopac/

I hope this helps,
David Gallagher, Fujitsu

At 01:00 PM 5/23/2003 -0600, Tapas Kar wrote:
>Dear Colleagues,
>Where can I find  MNDO/PM3/AM1 parameters for fist-row transition metals, 
>especially for Fe and Mn?
>Tapas
>
>***********************************************
>"We owe a lot to the Indians, who taught us how to count, without
>which no worthwhile scientific discovery could have been made."
>                                            - Albert Einstein -
>--------------------------------------------------------------------------------
>Tapas Kar, Ph. D
>Department of Chemistry & Biochemistry
>Utah State University
>Logan, UT 84322-0300
>
>Tel: 435-797-7230
>Fax: 435-797-3390
>Email: tapaskar-.at.-cc.usu.edu
>Web:<http://www.chem.usu.edu/faculty/Tapas/index.html>http://www.chem.usu.edu/faculty/Tapas/index.html
>

==============================================
   David A. Gallagher, C. Chem.
   Vice President, Sales and Marketing
   CAChe Group
   Fujitsu America, Inc.
   15244 NW Greenbrier Parkway
   Beaverton, OR 97006-5733, USA
   Direct dial:          503 746 3607
   Main Switchboard:     503 746 3600
   Fax:                  503 531 9966
   email: dgallagher-.at.-cachesoftware.com
   http://www.cachesoftware.com
   http://www.cachesoftware.com/staff/dg.shtml
==============================================