From chemistry-request@server.ccl.net Wed Mar 27 08:48:57 2002 Received: from mail2.zrz.tu-berlin.de ([130.149.4.14]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2RDmvp09822 for ; Wed, 27 Mar 2002 08:48:57 -0500 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.35) id 16qDnC-00071K-00; Wed, 27 Mar 2002 14:48:46 +0100 Received: from natrium.chem.tu-berlin.de ([130.149.169.143]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.35) id 16qDnB-0003D2-00; Wed, 27 Mar 2002 14:48:45 +0100 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de (Unverified) Message-Id: In-Reply-To: References: Date: Wed, 27 Mar 2002 14:48:44 +0100 To: Jelena Tamuliene From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:magnetic shielding tensors Cc: chemistry@ccl.net Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g2RDmvp09823 Well, a shielding tensor is a mixed second derivative of the (electronic) energy with respect to a component (x,y,z) of the external magnetic field and a component (x,y,z) of a nuclear magnetic moment. I do not understand why you expect the tensor to be symmetric. It *can* be symmetric (e.g. if symmetry dictates that it is diagonal), but in general it is not, and is not expected to be. +---------------------------------+----------------------------------+ | Prof. Christoph van Wüllen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universität Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Straße des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+----------------------------------+