From chemistry-request -x- at -x- server.ccl.net Wed Oct 27 08:06:17 1999 Received: from terra.ifi.unicamp.br (terra.ifi.unicamp.br [143.106.6.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA15335 for ; Wed, 27 Oct 1999 08:06:16 -0400 Received: from ifi.unicamp.br (lua [143.106.6.13]) by terra.ifi.unicamp.br (8.9.3/8.9.3) with ESMTP id JAA09674; Wed, 27 Oct 1999 09:54:20 -0200 (BDB) Received: (from daemon -8 at 8- localhost) by ifi.unicamp.br (8.9.3/8.9.3) id JAA24799; Wed, 27 Oct 1999 09:54:13 -0200 (BDB) Received: from axion.ifi.unicamp.br(143.106.39.170) via SMTP by lua.ifi.unicamp.br, id smtpdAAAa0063N; Wed Oct 27 09:54:07 1999 Received: from localhost (dasf ^%at%^ localhost) by axion.ifi.unicamp.br (8.9.3/8.9.3) with SMTP id JAA37671; Wed, 27 Oct 1999 09:54:10 -0200 (EDT) X-Authentication-Warning: axion.ifi.unicamp.br: dasf owned process doing -bs Date: Wed, 27 Oct 1999 09:54:10 -0200 (EDT) From: Demetrio Antonio da Silva Filho - doutorado To: Demetrio Antonio da Silva Filho - doutorado cc: CHEMISTRY \\at// ccl.net Subject: Geometry Optimization using CIS and AM1-CI In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I'm studing the geometry of the first excited state using AM1-CI (implemented im MOPAC 6) and CIS (implemented in GAUSSIAN 94). I increased the size of the CI in AM1-CI and the final geometry changed, as I expected. But the optimized geometries using CIS method for diferent number of excitations used in the calculation were the same. It's a particularity associated to the sistem I'm working or it's a particularity of the method? Does anybody have references of geometry studies of the excited state changing the number of excitations and using the CIS method? Thanks in advance, Demetrio FIlho _______________________________________________________________ Demetrio A. da Silva Filho UNICAMP - IFGW Predio D - Sala 17 CEP 13083-970 C.Postal 6165 Campinas - SP - Brazil _______________________________________________________________ "Se nao houver frutos, valeu a beleza das flores. Se nao houver flores, valeu a sombra das folhas. Se nao houver folhas, valeu a intencao da semente." Henfil