From chemistry-request@server.ccl.net Sat Apr 29 13:46:22 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA01160 for ; Sat, 29 Apr 2000 13:46:20 -0400 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id TAA01347; Sat, 29 Apr 2000 19:45:49 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14603.8140.852817.247935@yogi.pc1.uni-duesseldorf.de> Date: Sat, 29 Apr 2000 19:45:48 +0200 (CEST) From: Jochen Kuepper To: govindan subramanian Cc: chemistry@ccl.net Subject: CCL:Sum: nonlinear regressions In-Reply-To: <20000428125436.94966.qmail@hotmail.com> References: <20000428125436.94966.qmail@hotmail.com> X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id NAA01161 >>>>> "govindan" == govindan subramanian writes: > Dear CCl'ers, A few wanted me to summarize the replies to the > CCL list. Here it comes, and thanks to the five people who took > time to respond. > 4. Roy Jensen Excel and Quattro Pro can fit to non-linear > functions. They are not free but you probably have one on your > computer. I have found the Excel Solver to be very stable. There have been repeatedly scientific articles on numerical instabilities with Excel. Basically every non-trivial numerical calculation within Excel will loose up to all (!) significant figures --- the last article tested some recent Office versions. I don't have the article handy, but you should be able to find it by searching your library system. (I can look it up, if it really cannot be found ;-) Jochen -- Heinrich-Heine-Universität Institut für Physikalische Chemie I Jochen Küpper Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681, fax ++49-211-8115195 http://www.Jochen-Kuepper.de From chemistry-request@server.ccl.net Sat Apr 29 13:52:08 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA01183 for ; Sat, 29 Apr 2000 13:52:07 -0400 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id TAA01352; Sat, 29 Apr 2000 19:51:52 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14603.8504.130464.571504@yogi.pc1.uni-duesseldorf.de> Date: Sat, 29 Apr 2000 19:51:52 +0200 (CEST) From: Jochen Kuepper To: Douglas_Stack/CAS/UNO/UNEBR@unomail.unomaha.edu Cc: chemistry@ccl.net Subject: CCL:Program for presentation In-Reply-To: <862568CF.005C03BF.00@unomail.unomaha.edu> References: <862568CF.005C03BF.00@unomail.unomaha.edu> X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id NAA01184 >>>>> "UNEBR" == UNEBR writes: > I know this only remotely related to chemistry and computers, > but I sure the computer savvy people on the list will guide to > the right place. We have all seen people at poster > presentations who, instead of tacking-up individual pages (with > cardboard trim), roll open a single large roll with the entire > poster on it. My question is, what software (Windows based) > allows one to create a poster that can be printed on one large > roll for presentation. Well, a great program for all kinds of presentation is (La)TeX ;-) Preparing A0 posters or such is just one possibility. Check out the TeX-FAQ for the style file to use, there are several choices. Jochen -- Heinrich-Heine-Universität Institut für Physikalische Chemie I Jochen Küpper Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681, fax ++49-211-8115195 http://www.Jochen-Kuepper.de From chemistry-request@server.ccl.net Sat Apr 29 23:35:05 2000 Received: from smtp.Stanford.EDU (smtp.Stanford.EDU [171.64.14.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA03693 for ; Sat, 29 Apr 2000 23:35:05 -0400 Received: from eis49 (ev-99-hos2h.Stanford.EDU [171.66.76.93]) by smtp.Stanford.EDU (8.9.3/8.9.3) with SMTP id UAA18195 for ; Sat, 29 Apr 2000 20:34:59 -0700 (PDT) Message-Id: <4.1.20000429203035.00a0af10@pechen.pobox.stanford.edu> X-Sender: pechen@pechen.pobox.stanford.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Sat, 29 Apr 2000 20:35:36 -0700 To: chemistry@ccl.net From: Peng Chen Subject: Summary: Excited State Analysis in Gaussian98 using TD? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all, Here is the summary of I received for this question. And many thanks for the people who responded!!! ---------------------------------- jmmckel@attglobal.net Generating the NO's of the excited states, and also of the density difference from the ground state, is the way to go, particularly if the CI is a complicated one, and the basis set is large. Head-Gordon found this _the_ way to understand changes in density upon excitation. Get S**-0.5 * P[of whatever type state] * S**-0.5 and diagonalize... John McKelvey --------------------------------------------------- gaussian.com!help%gaussian.com@gaussian.com At present only energies can be produced from the TD-DFT methods in G98. Producing a proper density and/or doing geometry optimizations are under study but will not be a feature of Gaussian 98. ----------------------------------------------------------------------------- In-Reply-To: <4.1.20000415174832.00a03710@pechen.pobox.stanford.edu> from "Peng Chen" at Apr 15, 2000 05:54:47 pm ---------------------------------------------------------------------------- ------------- * Peng Chen * * Department of Chemistry Phone: 650-723-9128 * * Stanford University Fax: 650-725-0259 * * Stanford, CA 94305 pechen@leland.stanford.edu * ---------------------------------------------------------------------------- -------------