From:	"Jaouad EL Bahraoui" <jaouad at.at nd.edu>
Date:	Mon, 4 Oct 1999 11:09:24 -0500
Subject:	Transition Metals Calculations

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



Raw Message Text