PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

it is better to use ECP basis sets to model your systems.

Regards,
Alex Granovsky

On Wed Oct 15 '08, Mahesh Bhatt wrote
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>Dear all
>I performed various calculations using different metals like Ca, Mg, Al, Ag and Au with organic molecules
>attached to them. I have used N Gauss and a basis set MINI, because when I used 6-31G or 6-311G, the pcgamess gave the warning that illegal extended basis sets requested. As a result, the calculation was abnormally stopped. In such a case, which basis set in pcgamess can be used? Does B3LYP5 with MINI basis set give accurate calculation for organic molecule adsorbed on metal Ca, Mg, Al, Ag and Au 111 surfaces?
>thanks a lot
>Mahesh Bhatt
>University of Tsukuba
>Japan

[ This message was edited on Wed Oct 15 '08 by the author ]