From schiffer@h1tw0036.hoechst.com Fri Feb 14 09:23:13 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id IAA13862; Fri, 14 Feb 1997 08:40:46 -0500 (EST) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id OAA16520; Fri, 14 Feb 1997 14:38:46 +0100 Received: from unknown(134.81.79.248) by backup via smap (V1.3) id sma016503; Fri Feb 14 14:38:08 1997 Received: from 134.81.76.36 by fra28.hiserv.de with SMTP (Microsoft Exchange Internet Mail Connector Version 4.0.994.63) id DVQXMAXF; Fri, 14 Feb 1997 14:43:08 +0100 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id OAA24867; Fri, 14 Feb 1997 14:38:16 +0100 Message-ID: <33046AC8.41C6@h1tw0036.hoechst.com> Date: Fri, 14 Feb 1997 14:38:16 +0100 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry List Subject: Singlet Oxygen with UHF Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, can anybody please tell me how to compute the lowest singlet state of the oxygen molecule (singlet-Delta_gerade, 0.984 eV above the triplet-Sigma_gerade ground state) with the UHF method ? I would greatly appreciate any help. Ciao, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com