From chemistry-request@server.ccl.net Mon Oct 4 12:17:10 1999
Received: from dagger.nd.edu (dagger.nd.edu [129.74.250.101])
by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA15076
for ; Mon, 4 Oct 1999 12:17:10 -0400
Received: from wagner (wagner.chem.nd.edu [129.74.80.98])
by dagger.nd.edu (8.8.8/SMS 2.0.4-beta-2) with SMTP id LAA20739
for ; Mon, 4 Oct 1999 11:09:09 -0500 (EST)
Message-ID: <003301bf0e82$d48a6440$62504a81@chem.nd.edu>
From: "Jaouad EL Bahraoui"
To:
Subject: Transition Metals Calculations
Date: Mon, 4 Oct 1999 11:09:24 -0500
Dear CCL,
is there some one who know how to solve this kind of errors when =
calculating very large transition metals compounds, I am using qchem for =
my calculation and it's seam that the grid I am using is not good!!!, =
any suggestions???????=20
The metals I am studing are Co and Mo.
Warning! Inaccurate integrated density:
Number of electrons =3D 994
Numerical integral =3D 994.2118
Relative error =3D 0.02 %
5 -23053.8993425318 4.52E-02 000000
Warning! Inaccurate integrated density:
Number of electrons =3D 994
Numerical integral =3D 994.1860
Relative error =3D 0.02 %
6 -23042.5156183672 4.44E-02 000000
Warning! Inaccurate integrated density:
Number of electrons =3D 994
Numerical integral =3D 994.1909
Relative error =3D 0.02 %
7 -23046.3641392495 4.56E-02 000000
Warning! Inaccurate integrated density:
Number of electrons =3D 994
Numerical integral =3D 994.1905
Relative error =3D 0.02 %
8 -23046.1420649218 4.56E-02 000000
Warning! Inaccurate integrated density:
Number of electrons =3D 994
Numerical integral =3D 994.1906