From chemistry-request@www.ccl.net Tue Feb 2 13:02:11 1999 Received: from jazz.ucc.uno.edu (jazz.ucc.uno.edu [137.30.1.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA14137 Tue, 2 Feb 1999 13:02:09 -0500 (EST) Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF V5.1-12 #D3119) id <01J79MXU8R74974IZJ@jazz.ucc.uno.edu> for CHEMISTRY@www.ccl.net; Tue, 2 Feb 1999 11:58:30 CST Date: Tue, 02 Feb 1999 11:58:29 -0600 (CST) From: "MONICA C. CONCHA" Subject: generalized valence bond methods on gaussian 94 Sender: MCCCM@uno.edu X-Sender: mcccm@jazz.ucc.uno.edu To: CHEMISTRY@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII we are trying to do calculations on cr-cr for the case where the five 3d orbital are unpaired and localized and the bond lengths are about 2.8-3.0 angstroms. Firstly, how many orbitals should we use to desribe each pair and how should we define these orbitals. thanks to any helpful advice, Monica C. Concha Research Associate Dept. of Chemistry University of New Orleans in%"mcccm@jazz.ucc.uno.edu"