From owner-chemistry[ AT ]ccl.net Wed Sep 28 06:53:19 2005 From: "CCL" To: CCL Subject: CCL: using the aug-cc-pv6z basis set Message-Id: <-29350-050928064859-4400-a2w7CLyZGNSYvIJ4aplLeg=-=server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Wed, 28 Sep 2005 10:50:46 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [t.vanmourik=-=ucl.ac.uk] --Replace strange characters with the "at" sign to recover email address--. Dear Sujata, > I'm trying to perform a ccsd(t)/aug-cc-pV6Z calculation (on a molecule = > containing aluminum) with the G03 software. The job runs for about 2 = > seconds and crashes giving the message:=20 > Standard basis: Aug-CC-pV6Z (5D, 7F)=20 > Atomic number out of range in CCPV6Z.=20 > =20 It sounds like the Al aug-cc-pV6Z basis set is not (yet) implemented as a standard basis set in Gaussian. Just download it from the EMSL basis set order form: http://www.emsl.pnl.gov/forms/basisform.html and input it as a general basis set. Hope that helps, Tanja -- ================================================================= Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik=-=ucl.ac.uk London WC1H 0AJ, UK home: tanja=-=van-mourik.me.uk http://www.chem.ucl.ac.uk/people/vanmourik/index.html =================================================================