CCL: W:LACVP



 Sent to CCL by: Per-Ola Norrby [pon{:}kemi.dtu.dk]
 
Does anyone know where we can find the LACVP basis set? We're interested in modeling Platinum based drug compounds.
 
It comes with the Jaguar program, it's just the old Hay-Wadt ECP+basis. In Gaussian, you get the same basis set by specifying a GEN basis with LANL2DZ on Pt, 6-31G* on everything else, AND also read in the LANL2DZ pseudo-potentials using PSEUDO=READ.
 
In Gaussian, you also have the option of adding some f-type polarization fro Pt without loosing too much performance, and also to split the basis a bit.
 	Cheers,
 	Per-Ola
 --
 Per-Ola Norrby, Assoc. Professor, http://organisk.kemi.dtu.dk/PON/
 Technical University of Denmark, Department of Chemistry
 Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark
 Email: pon^kemi.dtu.dk  tel +45-45252123,  fax +45-45933968