From:	"Wayne Huang" <huang ( ( at ) ) mazda.wavefun.com>
Date:	Mon, 27 Nov 1995 08:57:26 -0800
Subject:	Re: CCL:Spartan: a multiplicity problem with a porphyrin

On Nov 23,  9:23pm, Hiroshi Ogura wrote:
> Subject: CCL:Spartan: Fe parameters for semiempirical calculations?
> I would like to attempt semiempircal calculations (AM1 or PM1) of iron
> porphyrin complexes with Spartan.  Unfortunately, our computer does not
> have the parameters for iron.  Could anybody please tell me if the
> parameters are available somewhere?  Thanks.
>

Spartan PM3(tm) module has Fe parameters which is available from
Wavefunction ftp site:

ftp://ftp.wavefun.com/pub/PARAMS/params.PM3D

Drop a note to support -AatT- wavefun.com if you have any Spartan-related
question.

--Wayne


--
+---------------------------------------------------------------------+
|  Wayne Huang, Ph.D.    	|  18401 Von Karman, Suite 370        |
|  Computational Chemist 	|  Irvine, California 92715           |
|  Wavefunction, Inc.    	|  (714)955-2120 Fax: (714)955-2118   |
|  huang \\at// wavefun.com     	|  World Wide Web: http://wavefun.com |
+---------------------------------------------------------------------+




Similar Messages
08/17/1995:  Re: CCL:Parameters for Mn
11/25/1995:  Re: CCL:Spartan: Fe parameters for semiempirical calculations?
11/06/1995:  Re: CCL:semiempirical calculations on a complex of Co and Sn.
02/11/1998:  Re: CCL:Parameters for Ni and Cu
11/20/1995:  Re: CCL:Effective core potential for Gd
11/07/1995:  Re: CCL:semiempirical PM3 Boron Parameters
01/13/1998:  Re: Spartan 5.0.3
08/30/1996:  Re: CCL:M:Parameters for Cu
02/12/1996:  Re: CCL:logP
11/23/1995:  Spartan: Fe parameters for semiempirical calculations?


Raw Message Text