CCL: W:LACVP
- From: Per-Ola Norrby <pon#%#kemi.dtu.dk>
- Subject: CCL: W:LACVP
- Date: Mon, 3 Oct 2005 09:57:33 +0200
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