From chemistry-request -8 at 8- server.ccl.net Tue Jul 9 09:40:32 2002 Received: from tfplx12.tfp.uni-karlsruhe.de ([129.13.73.109]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g69DeWp16648 for ; Tue, 9 Jul 2002 09:40:32 -0400 Received: from localhost (heurich-!at!-localhost) by tfplx12.tfp.uni-karlsruhe.de (8.9.3/8.9.3/Debian 8.9.3-6) with ESMTP id PAA04332 for ; Tue, 9 Jul 2002 15:40:31 +0200 X-Authentication-Warning: tfplx12.tfp.uni-karlsruhe.de: heurich owned process doing -bs Date: Tue, 9 Jul 2002 15:40:31 +0200 (CEST) From: Jan Heurich X-X-Sender: To: Subject: gold basis set Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, I am planning to carry out some electronic structure calculations including gold atoms. In particular it would be great if ehty could be carried out with a minimal basis set in the sense that the inner 68 electrons are all lumped into an ECP and only the "valence" s,p,d-shells are treated on the level of a gaussian basis set. The only basis set which I have found and which fulfills these requirements has a maximum angular momentul lmax of 4 in its ECP. However, unfortunately TURBOMOLE (which I would like to use) cannot deal with this apparently so I wonder if there are any other basis sets for gold out there which could do the job...? Thanks in advance Jan Heurich ********************************************************************* Jan Heurich mail: heurich _-at-_)tfp.physik.uni-karlsruhe.de Adlerstr. 18a Tel: ++49 (0)721/3504774 (privat) 76133 Karlsruhe Tel: ++49 (0)721/608-6363 (Uni) WWW: http://www-tfp.physik.uni-karlsruhe.de/~heurich