From chemistry-request@www.ccl.net Fri Feb 19 04:41:25 1999 Received: from mail.mpi-sb.mpg.de (mail.mpi-sb.mpg.de [139.19.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA14527 Fri, 19 Feb 1999 04:41:22 -0500 (EST) Received: from mpii01707.ag1.mpi-sb.mpg.de (mpii01707.ag1.mpi-sb.mpg.de [139.19.10.20]) by mail.mpi-sb.mpg.de (8.8.7/8.8.8) with ESMTP id KAA03412; Fri, 19 Feb 1999 10:42:17 +0100 Received: from mpii01707 (localhost.mpi-sb.mpg.de [127.0.0.1]) by mpii01707.ag1.mpi-sb.mpg.de (8.8.8/8.8.8) with ESMTP id KAA13530; Fri, 19 Feb 1999 10:41:18 +0100 (MET) Message-Id: <199902190941.KAA13530@mpii01707.ag1.mpi-sb.mpg.de> X-Mailer: exmh version 2.0 12/22/97 To: Wolfram Koch Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:basis sets for NMR in KS-DFT In-Reply-To: Your message of "Thu, 18 Feb 1999 18:09:17 +0100." <9902181709.AA26393@argon.chem.tu-berlin.de> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Fri, 19 Feb 1999 10:41:18 +0100 From: Oliver Kohlbacher > is anyone aware of a systematic study exploring the > basis set dependence of NMR chemical shift calculations > (or of other magnetic properties, such as ESR g-tensors) > in the context of DFT? Is there a consensus of what kind > of basis set (size of valence space, polarization, diffuse > functions) is appropriate? I have two papers in mind, one quite recently which is only dedicated to DFT: Buehl, Kaupp, Malkina, Malkin: J. Comput. Chem., 20, 91-105(1999) and another comparing DFT/HF and differnt methods (GIAO/CSGT): Chesseman, Trucks, Keith, Frisch: J. Chem. Phys., 104, 5497(1996) Regards, Oliver ---- Oliver Kohlbacher (oliver@mpi-sb.mpg.de) Max-Planck-Institut fuer Informatik, Im Stadtwald, 66121 Saarbruecken Tel.: 0681-9325-505 Fax: 0681-9325-199