From owner-chemistry%!at!%ccl.net Thu Aug 27 14:05:00 2009 From: "Nuno A. G. Bandeira nuno.bandeira{}ist.utl.pt" To: CCL Subject: CCL: ADF Basis Sets Message-Id: <-40093-090827130405-24976-bvNxekP5mXUoFpr+u4/7vQ|-|server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 27 Aug 2009 18:28:50 +0200 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira__ist.utl.pt] Steve George spgeorge{:}ucsd.edu wrote: > Sent to CCL by: "Steve George" [spgeorge++ucsd.edu] > Is it possible to specify different basis sets for > different atoms in ADF? For instance, how do you code a job where carbon atoms > use TZ2P and some metal atom used QZ4P? Like so: BASIS C TZ2P/C.1s O TZ2P/O.1s ... END -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno.html --