From chemistry-request@server.ccl.net Mon Feb 4 14:58:06 2002 Received: from mail.laposte.net ([160.92.113.39]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g14Jw6c16159 for ; Mon, 4 Feb 2002 14:58:06 -0500 Received: from nouveaupc (80.13.205.170) by mail.laposte.net (5.5.044) id 3C4BFED4000F1D1F for CHEMISTRY@ccl.net; Mon, 4 Feb 2002 20:57:51 +0100 Message-ID: <00ab01c1adb5$8b400900$0b00000a@nouveaupc> From: "Alexandre Hocquet" To: Subject: AIM quality of the electronic density Date: Mon, 4 Feb 2002 20:52:53 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Dear CCLers, It is common procedure to make a single point calculation at a higher level of theory/basis set in order to get a more reliable energy, even though the geometry of the molecule is not exactly at a minimum for this higher level of theory. I wonder if it is also true if one is interested in the electronic density. In other words, would a AIM analysis, for example, be more reliable on a density calculated at a true minimum, with all forces vanishing, but with a lower level of theory or for a higher level of theory , but for an density corresponding to a bad geometry ? Thanks in advance for your commentaries, ------------------------------------------------------------ Alexandre HOCQUET Laboratoire de Physicochimie Biomoléculaire et Cellulaire ESA CNRS 7033 hocquet@lpbc.jussieu.fr Fax: 33 1 44277560 LPBC, case courrier 138 4 Place Jussieu, 75252 PARIS Cedex 05 France ------------------------------------------------------------