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