From chemistry-request@ccl.net Tue Aug 10 11:17:30 2004
Received: from mailx.u-picardie.fr (oban.u-picardie.fr [193.49.184.8])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7AGHS6P024427
	for <chemistry<<at>>ccl.net>; Tue, 10 Aug 2004 11:17:29 -0500
Received: from localhost (localhost [127.0.0.1])
	by mailx.u-picardie.fr (Postfix) with ESMTP id 55DB398999
	for <chemistry<<at>>ccl.net>; Tue, 10 Aug 2004 18:25:13 +0200 (CEST)
Received: from mailx.u-picardie.fr ([127.0.0.1])
	by localhost (oban [127.0.0.1]) (amavisd-new, port 10024) with LMTP
	id 04340-01-2 for <chemistry<<at>>ccl.net>;
	Tue, 10 Aug 2004 18:25:09 +0200 (CEST)
Received: by mailx.u-picardie.fr (Postfix, from userid 33)
	id 370439898A; Tue, 10 Aug 2004 18:25:09 +0200 (CEST)
Received: from ppp-66-126-73-253.dialup.sndg02.pacbell.net (ppp-66-126-73-253.dialup.sndg02.pacbell.net [66.126.73.253]) 
	by imp.u-picardie.fr (IMP) with HTTP 
	for <fyd-phar@localhost>; Tue, 10 Aug 2004 18:25:09 +0200
Message-ID: <1092155109.4118f6e5208c7<<at>>imp.u-picardie.fr>
Date: Tue, 10 Aug 2004 18:25:09 +0200
From: FyD <fyd<<at>>u-picardie.fr>
To: chemistry<<at>>ccl.net
Subject: Fe in GAMESS/Gaussian
MIME-Version: 1.0
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: 8bit
User-Agent: Internet Messaging Program (IMP) 3.2.2
X-Originating-IP: 66.126.73.253
X-Virus-Scanned: by amavisd-new-20030616-p10 (Debian) at UPJV
X-Spam-Status: No, hits=5.6 required=7.5 tests=NO_RDNS2,RCVD_IN_DYNABLOCK,
	RCVD_IN_SORBS autolearn=no version=2.61
X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on 
	servernd.ccl.net

Dear All,

I compared the results from a very basic iron molecule (i.e. the first one I
could build: FeH3) and I optimized it using Gaussian 98 (6-31G* basis set) .
> From the set of optimized Cart. coord., I then run a SP using Gaussian and
GAMESS (with tight SCF criteria in both soft). The energy reported are really
different i.e. -1263.3566554 and -1262.9297807...

I checked the Gaussian Coef. & exponent and they 'seems' to be the same to me. I
think they come from Rassolov et al. J.Chem.Phys. 109, 1223-1229(1998).


Do you see why I observed such energy diff. with the 2 soft ?
Organic molecules gave exactly the same energy values with the two soft and the
6-31G* basis set...

Thanks, regards, Francois