From chemistry-request*- at -*ccl.net Tue Nov 2 09:00:06 2004 Received: from smtp.uni-oldenburg.de (smtp.uni-oldenburg.de [134.106.87.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA2E05jA011156 for ; Tue, 2 Nov 2004 09:00:05 -0500 Received: from mailsrv2.hrz.uni-oldenburg.de (mailsrv2.hrz.uni-oldenburg.de [134.106.87.12]) by smtp.uni-oldenburg.de (8.12.11/8.12.11) with ESMTP id iA2ED4hY012873 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO) for ; Tue, 2 Nov 2004 15:13:04 +0100 Received: from einstein (einstein.chemie.uni-oldenburg.de [134.106.214.52]) by mailsrv2.hrz.uni-oldenburg.de (8.12.8/8.12.8) with ESMTP id iA2ED4P0031131 for ; Tue, 2 Nov 2004 15:13:04 +0100 Content-Type: text/plain; charset=utf-8; format=flowed To: "chemistry)at(ccl.net" Subject: CCL:broken symmetry From: Eva Berssen MIME-Version: 1.0 Date: Tue, 02 Nov 2004 15:12:22 +0100 Message-ID: User-Agent: Opera7.11/Win32 M2 build 2887 X-PMX-Version: 4.7.0.111621, Antispam-Engine: 2.0.1.0, Antispam-Data: 2004.11.1.8 X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__CT 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __MIME_VERSION 0, __SANE_MSGID 0' X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT,TO_ADDRESS_EQ_REAL 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! IB4ve just started to make some investigations about antiferromagnetical coupling in binuclear complexes. But IB4ve got problems to understand the principle of the broken symmetry approach. What do I have to calculate to get the right values? I would be very glad if someone could probaly send me some input file for gaussian to see an example. Thank you very much! Greetings Eva eva.berssen)at(mail.uni-oldenburg.de