From chemistry-request-!at!-www.ccl.net Thu Jan 28 03:08:27 1999 Received: from condon.pc.Uni-Koeln.DE (condon.pc.Uni-Koeln.DE [134.95.49.84]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA17224 Thu, 28 Jan 1999 03:08:26 -0500 (EST) Received: by condon.pc.Uni-Koeln.DE; id AA25125; Thu, 28 Jan 1999 09:08:22 +0100 Date: Thu, 28 Jan 1999 09:08:22 +0100 (MET) From: Klaus-Peter Geigle To: computational chemistry list Subject: CIS-calculations - order of lowest electronic states Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello everybody, in my CIS-calculations of aromatic hydrocarbons the Lb state is found to be the second excited (S2) state although this is spectroscopically wrong and higher level calculations (MCSCF) find the correct order for example in the case of naphthalene. In literature I found some examples similar to my results, but up to now no reason why CIS does not get the configuration interaction strong enough. Is there anybody who knows about this problem or a suitable reference? Thanks, KP *************************************************************************** Klaus Peter Geigle Tel.: ++49-221-470-4544 Phys. Chemie II Uni Koeln Fax.: ++49-221-470-5144 Luxemburger Str. 116 e-mail: K.P.Geigle: at :uni-koeln.de 50939 Koeln, Germany ***************************************************************************