From chemistry-request@server.ccl.net Fri Apr 28 04:01:45 2000 Received: from exconnect.levels.unisa.edu.au (exconnect.levels.unisa.edu.au [130.220.36.204]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA23686 for ; Fri, 28 Apr 2000 04:01:42 -0400 Received: by exconnect.levels.unisa.edu.au with Internet Mail Service (5.5.2232.9) id ; Fri, 28 Apr 2000 17:31:31 +0930 Message-ID: <5DA42F8A3C18D111979400AA00DD609D021E9418@exstaff3.levels.unisa.edu.au> From: Andrea Gerson To: "'chemistry@ccl.net'" Subject: Looking for a program that will run a moviemol file under windows or in a dos window in windows Date: Fri, 28 Apr 2000 17:31:31 +0930 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain Dear All, I am trying to find a program that will run a moviemol file under windows or in a dos window in windows. The version of Moviemol I have will only run under dos not under a dos windows. It starts fine in a dos window but then wont read the files. I have tried winmol but keep getting a kernell32.dll error. Can anybody suggest anything? Thanks in advance Andrea From chemistry-request@server.ccl.net Fri Apr 28 03:45:34 2000 Received: from hotmail.com (oe30.law3.hotmail.com [209.185.240.23]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA23611 for ; Fri, 28 Apr 2000 03:45:34 -0400 Received: (qmail 11378 invoked by uid 65534); 28 Apr 2000 07:43:23 -0000 Message-ID: <20000428074323.11377.qmail@hotmail.com> X-Originating-IP: [161.142.78.83] From: "Yeoh Hak Koon" To: "CCL" Subject: HOMO-LUMO vs. lambda max : a summary Date: Fri, 28 Apr 2000 15:38:16 +0800 Dear Colleagues, The answers really came quick and unanimous from all over Western hemisphere! Thanks so much, especially to Stefan Grimme, Ulrike Salzner, Alan Shusterman, Jens Spanget-Larsen, Wolfgang Roth, Deepak Singh and Thomas Sommerfeld. (Apologies : honorific excluded...). Essentially, the major objection is that the excited state responsible for lambda max involves significant terms other than the HOMO-LUMO energy difference (which is an orbital energy difference of ground states), i.e. as manifested in the Coulomb and exchange integrals, relaxation effects and electron correlation (configuration interaction, CI) effects. These can amount to a few eV, which is significant in a UV-Vis spectra. However, it was also pointed out that there is a possibility that the contributions cancel out especially with the DFT. But the results might not be defensible as Koopman's theorem is not defined in DFT model. I had actually tried out the comparisons with a commercial software on about 30 molecules of all sorts...indeed the DFT can sometimes be real close! The semi-empirical models (PM3) are usually a few eV too high compared to lambda max. Curiously, the latter seems to be systemic, i.e. I could add almost the same number of eV and get near to the lambda max. Does that ring a bell somewhere? Hopefully I got the points right. Thanks again. Best regards, Yeoh Hak Koon 28 April 2000 From chemistry-request@server.ccl.net Fri Apr 28 08:54:48 2000 Received: from hotmail.com (law-f157.hotmail.com [209.185.131.220]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA25862 for ; Fri, 28 Apr 2000 08:54:48 -0400 Received: (qmail 94967 invoked by uid 0); 28 Apr 2000 12:54:36 -0000 Message-ID: <20000428125436.94966.qmail@hotmail.com> Received: from 205.247.153.213 by www.hotmail.com with HTTP; Fri, 28 Apr 2000 05:54:36 PDT X-Originating-IP: [205.247.153.213] From: "govindan subramanian" To: chemistry@ccl.net Subject: Sum: nonlinear regressions Date: Fri, 28 Apr 2000 05:54:36 PDT Mime-Version: 1.0 Content-Type: text/plain; format=flowed 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. 1. Ryszard Czerminski http://www.informatik.uni-stuttgart.de/ipvr/bv/projekte/snns/snns.html 2. Dr. Jerry Hintze I recommend NCSS as a general-purpose statistics package that has an excellent non-linear regression routine. However, it is not free! I do not not recommend freeware in this case. Most statistics programs are ill suited for the complete analysis of laboratory data. If you want reliable results and a full set of statistical tests to evaluate the results, you want a program written by a professional statistician. Our statisticians highly recommend NCSS. It works and unlike popular programs such as Excel consistently gives the correct answer. If you go for freeware, you run the risk of generating an erroneous result. 3. Jochen http://www.netlib.org 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 are several J. Chem. Ed. articles that outline the procedure. Mark Iannone, September 98, 1188. Robert de Levie, November 99, 1594. Harris, Vol 75, 1998, 119. 5. Tom Kuppens You could try CurveExpert. It's fully fuctional shareware (WIN**). You can find it at a simtel ftp or at www.download.com. ________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com From chemistry-request@server.ccl.net Fri Apr 28 11:40:41 2000 Received: from srvnt01.osmetech.plc.uk (aromascn.demon.co.uk [158.152.95.246]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA26703 for ; Fri, 28 Apr 2000 11:40:26 -0400 Received: by SRVNT01 with Internet Mail Service (5.0.1461.28) id ; Fri, 28 Apr 2000 16:37:18 +0100 Message-ID: <09433A5B7967D3119BE30090278D11231343AF@SRVNT01> From: Tom Hawkins To: chemistry@ccl.net Subject: RE: Sum: nonlinear regressions Date: Fri, 28 Apr 2000 16:37:17 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1461.28) Content-Type: text/plain; charset="iso-8859-1" govindan subramanian [mailto:vaishnavi66@hotmail.com] said: >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. I use Excel's Solver to fit power curves (y=ax^b) to experimental data by minimising SSE and find it sometimes produces far from optimal solutions, even though it believes convergence was achieved. Tweaking the parameters from their defaults helps but I still haven't got it 100% reliable. The problem is related to the magnitude of the data, i.e. data sets with x values above a certain value consistently don't work. I'd recommend thorough testing of any fitting routine you develop using Solver! Alternatively, if anyone has a good suggestion as to what I might be doing wrong, I'd be very interested to hear it... Dr Tom Hawkins Osmetech plc Sensor Technologist Electra House, Electra Way, Crewe CW1 6WZ thawkins@osmetech.plc.uk Tel +44(0)1270 216444 Fax +44(0)1270 216030 From chemistry-request@server.ccl.net Fri Apr 28 12:52:05 2000 Received: from unomail.unomaha.edu (unomail.unomaha.edu [137.48.1.6]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA27064 for ; Fri, 28 Apr 2000 12:52:05 -0400 From: Douglas_Stack/CAS/UNO/UNEBR@unomail.unomaha.edu Received: by unomail.unomaha.edu(Lotus SMTP MTA v4.6.4 (830.2 3-23-1999)) id 862568CF.005C0666 ; Fri, 28 Apr 2000 11:45:09 -0500 X-Lotus-FromDomain: UNIVERSITY OF NEBRASKA To: chemistry@ccl.net Message-ID: <862568CF.005C03BF.00@unomail.unomaha.edu> Date: Fri, 28 Apr 2000 11:45:00 -0500 Subject: Program for presentation Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline 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. Thanks in advance, Douglas E. Stack Assistant Professor Department of Chemistry University of Nebraska at Omaha Omaha, NE 68182-0109 (402) 554-3647 (402) 554-3888 (fax) destack@unomaha.edu From chemistry-request@server.ccl.net Fri Apr 28 14:13:33 2000 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA27460 for ; Fri, 28 Apr 2000 14:13:33 -0400 Received: from socrates-a.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (XT-PP); Fri, 28 Apr 2000 19:12:58 +0100 From: uccatvm Message-Id: <2621.200004281813@socrates-a.ucl.ac.uk> Subject: Re: CCL:Program for presentation To: chemistry@ccl.net (CCL) Date: Fri, 28 Apr 2000 19:13:29 +0100 (BST) In-Reply-To: <862568CF.005C03BF.00@unomail.unomaha.edu> from "Douglas_Stack/CAS/UNO/UNEBR@unomail.unomaha.edu" at Apr 28, 2000 06:11:11 PM X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Douglas, > 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 page s > (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 post er > that can be printed on one large roll for presentation. Most presentation programs are probably able to print on large paper. I have used Powerpoint (part of Microsoft Office) to create an A0 ( 841 x 1189 mm - 1 square meter) poster. The Page Setup menu allows you to choose arbitrary page sizes. StarOffice (freely available for Windows and Linux - see www.sun.com) can also do the job. All you need then is a printer that can print large pages... Hope that helps, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)207-679-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@server.ccl.net Fri Apr 28 15:32:41 2000 Received: from uvaix7e1.comp.UVic.CA (root@uvaix7e1.comp.UVic.CA [142.104.5.107]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA27972 for ; Fri, 28 Apr 2000 15:32:40 -0400 Received: from p17-82.dialup.UVic.CA (p17-82.dialup.UVic.CA [142.104.17.82]) by uvaix7e1.comp.UVic.CA (8.9.3/8.9.3) with SMTP id MAA157262; Fri, 28 Apr 2000 12:32:23 -0700 From: Roy Jensen To: CHEMISTRY@ccl.net Cc: THawkins@osmetech.plc.uk Subject: Sum: nonlinear regressions Date: Fri, 28 Apr 2000 12:32:25 -0700 Message-ID: X-Mailer: Forte Agent 1.8/32.548 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id PAA27973 If the problem relates to the magnitude, can you normalize your values and then fit the data. Changing the convergence criteria [from their lose defaults] is a must. We are using Excel Solver to determine optimum parameters for an experiment under development by inputting the equations of motion -- it takes a while but converges A third year undergraduate lab uses Excel Solver to fit the rovibrational IR spectrum of HCl and DCl to determine the spectroscopic constants. If the function is input correctly, Solver converges to the correct solution [almost] independent of the initial parameters. I would be willing to play with one of your data files if you are able to send it to me: royj@uvic.ca Roy Jensen >>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. > >I use Excel's Solver to fit power curves (y=ax^b) to experimental data by >minimising SSE and find it sometimes produces far from optimal solutions, >even though it believes convergence was achieved. Tweaking the parameters >from their defaults helps but I still haven't got it 100% reliable. The >problem is related to the magnitude of the data, i.e. data sets with x >values above a certain value consistently don't work. I'd recommend thorough >testing of any fitting routine you develop using Solver! > >Alternatively, if anyone has a good suggestion as to what I might be doing >wrong, I'd be very interested to hear it... > From chemistry-request@server.ccl.net Fri Apr 28 19:25:48 2000 Received: from chem.queensu.ca (CHEM.QueensU.CA [130.15.98.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA28932 for ; Fri, 28 Apr 2000 19:25:47 -0400 Received: from localhost (harry@localhost) by chem.queensu.ca (8.9.3/8.9.3) with SMTP id TAA26937; Fri, 28 Apr 2000 19:25:43 -0400 (EDT) Date: Fri, 28 Apr 2000 19:25:43 -0400 (EDT) From: Igor Shamovsky To: Douglas_Stack/CAS/UNO/UNEBR@unomail.unomaha.edu cc: chemistry@ccl.net Subject: Re: CCL:Program for presentation In-Reply-To: <862568CF.005C03BF.00@unomail.unomaha.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This can be easily done by Corel Draw 8. You name the size, it will do it, but you will need a good computer to handle the A0 poster size with lots of graphics. Good luck Igor On Fri, 28 Apr 2000 Douglas_Stack/CAS/UNO/UNEBR@unomail.unomaha.edu wrote: > 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. > > Thanks in advance, > > Douglas E. Stack > Assistant Professor > Department of Chemistry > University of Nebraska at Omaha > Omaha, NE 68182-0109 > (402) 554-3647 > (402) 554-3888 (fax) > destack@unomaha.edu > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > >