From chemistry-request&$at$&ccl.net Wed Apr 21 06:25:48 2004 Received: from send.it.helsinki.fi (send.it.helsinki.fi [128.214.205.133]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i3LBPluR007937 for ; Wed, 21 Apr 2004 06:25:48 -0500 Received: from soul.it.helsinki.fi (soul.it.helsinki.fi [128.214.189.108]) by send.it.helsinki.fi (8.12.11/8.12.11) with ESMTP id i3LBQeVY021164; Wed, 21 Apr 2004 14:26:40 +0300 (EEST) Received: from soul.it.helsinki.fi (localhost [127.0.0.1]) by soul.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id i3LBQeaS505329; Wed, 21 Apr 2004 14:26:40 +0300 (EEST) Received: from localhost (mpjohans- at -localhost) by soul.it.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id i3LBQeV5504186; Wed, 21 Apr 2004 14:26:40 +0300 (EEST) X-Authentication-Warning: soul.it.helsinki.fi: mpjohans owned process doing -bs Date: Wed, 21 Apr 2004 14:26:40 +0300 (EEST) From: Mikael Johansson X-X-Sender: mpjohans^at^soul.it.helsinki.fi To: li cc: chemistry^at^ccl.net Subject: Re: CCL:Basis sets for transitional metals In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello Liu and All! On Wed, 21 Apr 2004, li wrote: > I am using G98 now, and I am trying to get the electronic structure of > CO molecule. By using all the methods implemented in G98, I found that > all the result give a similar result - O gets charges from C and has a > negative charge. This is quite different from the description I found in > books, C should get charge from O and has a negative charge. This makes > me confused. That should not be true. Calculate the dipole moment with some correlated methods, and you should get a negative carbon. HF (with a sufficient basis set) gets it wrong, though. Don't believe in Mulliken charges here! Have a nice day, Mikael J. http://www.helsinki.fi/~mpjohans/