# Transition Metals Calculations

*From*: "Jaouad EL Bahraoui" <jaouad -AatT- nd.edu>
*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