Subject: Re: CCL:Spartan: a multiplicity problem with a porphyrin

From: "Wayne Huang" <[email-masked]>
Date: Mon, 27 Nov 1995 08:57:26 -0800

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 [email-masked] if you have any Spartan-related
question.

--Wayne

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