From chemistry-request@ccl.net Tue Aug 10 12:38:05 2004 Received: from apate.telenet-ops.be (apate.telenet-ops.be [195.130.132.57]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7AHc36P030242 for ; Tue, 10 Aug 2004 12:38:04 -0500 Received: from localhost (localhost.localdomain [127.0.0.1]) by apate.telenet-ops.be (Postfix) with SMTP id AEDE1118067 for ; Tue, 10 Aug 2004 19:45:53 +0200 (MEST) Received: from splashing.agr.kuleuven.ac.be (d51521A6C.kabel.telenet.be [81.82.26.108]) by apate.telenet-ops.be (Postfix) with ESMTP id 6195F1180B3 for ; Tue, 10 Aug 2004 19:45:52 +0200 (MEST) Message-Id: <6.0.1.1.2.20040810193157.025215a8!at!ace.ulyssis.org> X-Sender: u0043641!at!u0043641.kuleuven.be (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.0.1.1 Date: Tue, 10 Aug 2004 19:45:41 +0200 To: chemistry!at!ccl.net From: eric breynaert Subject: Specifying specific isotopes with LANL2DZ or other ECP basissets Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i7AHc56P030250 Hello all, I'm doing some dft calculations on 99Tc compounds in Gaussian 03 using UB3LYP/LANL2DZ. I was wondering how one deals with different isotopes when using an ECP basisset. Browsing through the gaussian logfile i found that g03 uses atomic weigths 12.0000000, 15.9949146 and 1.0078250 for C,O and H respectively. while it uses .0000000 for Tc. Is it possible to specify the atomic weight for the Tc isotope i'm trying to model, and would this have an effect on the calculations ? Thanks, Eric --------- * Eric Breynaert * Labo voor Colloodchemie * Departement Interfasechemie * K.U.Leuven * Kasteelpark Arenberg 23 * B-3001 Leuven * BELGIUM * * Tel: +3216321457 * Fax: +3216321998 ---------