From kruger@eng.und.ac.za Tue Sep 23 08:26:05 1997 Received: from Raven.und.ac.za for kruger@eng.und.ac.za by www.ccl.net (8.8.3/950822.1) id IAA28063; Tue, 23 Sep 1997 08:00:16 -0400 (EDT) Received: from eng.und.ac.za (engfs1.ee.und.ac.za [146.230.192.3]) by Raven.und.ac.za (8.8.3/8.7.3) with ESMTP id NAA21055 for ; Tue, 23 Sep 1997 13:59:59 +0200 (SAT) Received: from ENGFS1/SpoolDir by eng.und.ac.za (Mercury 1.31); 23 Sep 97 14:02:38 +0200 Received: from SpoolDir by ENGFS1 (Mercury 1.31); 23 Sep 97 14:02:11 +0200 From: "Mr HG Kruger" Organization: University of Natal To: Computational Chemistry List Date: Tue, 23 Sep 1997 14:02:08 +0200 (SAST) Subject: calibration of semiempirical MO calculations X-Confirm-Reading-To: "Mr HG Kruger" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Message-ID: <55622597BDB@eng.und.ac.za> CCL list I am looking for any references to the callibration of MO calculations using the known X-ray structure of molecule. I will summarise the responces if more people are interested. Thanks for your time Gert Kruger __________________________________________________________ Dr HG Kruger, Dept Chemistry, University of Natal, PO Box 18091, Dalbridge 4014, Durban, South Afica Tel +27-31-2602181 Fax +27-31-2603091 Email kruger@che.und.ac.za __________________________________________________________