Fe in GAMESS/Gaussian

From: FyD <fyd<<at>>u-picardie.fr>
Subject: Fe in GAMESS/Gaussian
Date: Tue, 10 Aug 2004 18:25:09 +0200

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