PC GAMESS-related discussion club

Igor Polyakov
polyakoviv@gmail.com

>I perform various calculations using transition metals with organic molecules attached to them. I normally use the LANL's and SDD's for my ECP's. My question mainly stems from generating input files for these calculations, which sometime can have more than 100 atoms. If for example, if I would like to treat all the organic atoms with 6311G (which is built in PC GAMESS) and than treat the metal with LANL2DZ, do I still have to write every single atom in the input file with the basis set below its coordinates even though 6311G is built into PC GAMESS?  Or can I just define the ECP metal in the input file with the ECP basis set of my choice (from the ESML basis set exchange) and the rest can just be assigned to the built in 6311G basis set?

>Great program!

>Thanks for your time,
>Anthony
>

Hello,

I think actually one of the ways to deal with ur problem is to create external basis set file in which u should define elements like H,C,N,O with 6-311G and ur transition metall with LANL2DZ, name this basis set somehow like "custom" or whatever and then just write in the input file $basis gbasis=custom extfil=.t. $end
U can pick up the custom.lib with basis set definition with the -b switch in the command line for starting PC GAMESS.