From software@chemcrys.cam.ac.uk Fri Oct 18 07:15:37 1996 Received: from mauve.csi.cam.ac.uk for software@chemcrys.cam.ac.uk by www.ccl.net (8.8.0/950822.1) id HAA03332; Fri, 18 Oct 1996 07:01:12 -0400 (EDT) Received: from jeeves.ccdc.cam.ac.uk [131.111.113.44] by mauve.csi.cam.ac.uk with smtp (Exim 0.56 #1) id E0vECfB-0003pA-00; Fri, 18 Oct 1996 12:00:25 +0100 Received: from csdas1.ccdc.cam.ac.uk by jeeves.ccdc.cam.ac.uk (5.0/MDTG-V1.5@jeeves.ccdc.cam.ac.uk) id AA26539; Fri, 18 Oct 1996 12:01:36 +0100 Received: by chemcrys.cam.ac.uk (MX V4.2 AXP) id 1; Fri, 18 Oct 1996 11:59:54 GMT0 Date: Fri, 18 Oct 1996 11:59:15 GMT0 From: CCDC User Support To: chemistry@www.ccl.net Cc: software@chemcrys.cam.ac.uk, software@chemcrys.cam.ac.uk Message-Id: <009AA074.3FCB9C80.1@chemcrys.cam.ac.uk> Subject: CCDC WWW Pages [Posted to CCL, CHMINF and sci.techniques.xtallography] The Cambridge Crystallographic Data Centre Web site has just been updated with information pertaining to the October 1996 release of the Cambridge Structural Database System. The URL is: http://www.ccdc.cam.ac.uk/ New Features in the October 1996 release include: - PREQUEST: A new program that allows you to validate structures and create database files from your own data for searching with QUEST. See http://www.ccdc.cam.ac.uk/overview/prequest.html for more information. - Linux executables are now included on the UNIX CD-ROM - QUEST now has a SAVE CIF/MIF option. This is intended to allow accurate and efficient communication of structural data between the CSD System and software from MSI. Note to UNIX users: you should have received notification about a possible corrupt data file on the CD-ROM. More information about this can be found at http://www.ccdc.cam.ac.uk/bugs.html Information about deposition of data (published and unpublished) for inclusion in the Cambridge Structural Database is available at http://www.ccdc.cam.ac.uk/deposit.html Finally a plea: if anyone has a link from their own pages to our old address (http://csdvx2.ccdc.cam.ac.uk/) then we would be grateful if this could be changed to our newer address given above. ----------------------------------------------------------------------- User Support, CCDC, 12 Union Road, Cambridge, CB2 1EZ, United Kingdom Tel: +44-1223-336022 FAX: +44-1223-336033 E-mail: software@chemcrys.cam.ac.uk WWW: http://www.ccdc.cam.ac.uk/ ----------------------------------------------------------------------- From Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de Fri Oct 18 08:15:46 1996 Received: from ixgate02.dfnrelay.d400.de for Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de by www.ccl.net (8.8.0/950822.1) id HAA03506; Fri, 18 Oct 1996 07:34:52 -0400 (EDT) X400-Received: by mta d400relay in /PRMD=dfnrelay/ADMD=d400/C=de/; Relayed; Fri, 18 Oct 1996 13:08:45 +0200 X400-Received: by /PRMD=HOECHST-AG/ADMD=D400/C=DE/; Relayed; Fri, 18 Oct 1996 13:06:47 +0200 X400-Received: by /PRMD=HOECHST-AG-MSM2/ADMD=DBP/C=DE/; Relayed; Fri, 18 Oct 1996 13:06:12 +0200 X400-Received: by /PRMD=HOECHST-AG-MSM/ADMD=DBP/C=DE/; Relayed; Fri, 18 Oct 1996 17:12:47 +0200 Date: Fri, 18 Oct 1996 17:12:47 +0200 X400-Originator: Schiffer@MSMWIA.hoechst.hoechst-ag.d400.de X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=HOECHST-AG/ADMD=D400/C=DE/;0009700003719379000002] X400-Content-Type: P2-1984 (2) Content-Identifier: CSI NC V3.0 From: "Schiffer, Heinz, Dr., WIA / SC" Message-ID: <004C9CB6.MAI*/S=Schiffer/OU=MSMWIA/O=HOECHST/PRMD=hoechst-ag/ADMD=dbp/C=de/@MHS> To: CCL (Receipt Notification Requested) (Non Receipt Notification Requested) Subject: BSSE and semi-empirical methods Some time ago, I posted the following question to the list : >Dear netters, >I am thinking about the calculation of the BSSE with semi-empirical methods. > As far as I understand the whole thing, the BSSE is largest with minimal basis sets. >Therefore I expect large BSSEs with semi-empirical methods. It would be very nice >to hear your opinion on that. On the other hand : Does it make sense at all to compute > weak interactions with semi-empirical methods ? >Ciao, >Heinz I want to thank everyone who responded. Besides the contribution of Dr. Shah Nilar >from the University of Alberta ( Canada ), which was already on the list ( 24.9.96 ), and with whom I agree completely, I got the following answers : ======================================================================= >From : Francois HUTSCHKA Ph.D. Student in QuantumChemistry Laboratoire de Chimie Quantique UPR 139 du CNRS 4, rue Blaise Pascal Phone: (33).88.41.60.32 67000 STRASBOURG Fax: (33).88.61.20.85 FRANCE E-Mail: hutschka@quantix.u-strasbg.fr Heinz, Regarding to your question about the BSSE, you should take a look at the following paper: B. Kallies, R. Mitzner, J. Mol. Model. 1995, 1, 68-78 you can download the paper in .pdf format through: http://derioc1.organik.uni-erlangen.de/info/JMOLMOD/papers/papers.html You can also look at : V. Parasuk, J. Almlof, B. Deleeuw, Chem. Phys. Lett. 1991, 176, 1-6 I hope this will help you Best regards Francois. ======================================================================= From: Guillermo A. Morales, Ph.D. The DuPont-Merck Pharmaceutical Company TEL: 695-1053 Dear Heinz, Interesting questions. Could you please send me a summary of all the answers you get? I'll appreaciate that a lot. Guillermo. ======================================================================= >From : John Gunn (gunnj@cerca.umontreal.ca) Departement de Chimie / CERCA Universite de Montreal Hi, This is not a response, but I would be interested in seeing a summary of the replies you receive. I have in fact been working on a correlated semi-empirical method for weak interactions which doesn't use a basis set at all. I don't have much experience though with BSSE for traditional HF-SCF-LCAO type methods. -John. ======================================================================= >From : Tim Clark . actually, there is essentially no BSSE in semiempirical methods because (a) the two-electron integrals are scaled down to take dynamic correlation into account and (b) the minimal basis set uses Slater orbitals, which have far better "tails" than Gaussians. These two factors mean that the e-:e- repulsion is not overestimated as it is in conventional Hartree-Fock theory and that the diffuse areas of the space around the atoms are treated better by the basis functions. BSSE is an artefact of the finite basis set and the mean field approximation. ======================================================================= >From : Knut Krause Institut fuer Physikalische Chemie Bundesstrasse 45 20146 Hamburg Germany Tel: # 040/4123-3428 Fax: # 040/4123-3452 E-mail: krause@chemie.uni-hamburg.de Dear Heinz, I haven't heard about calculating the BSSE with semiempirical methods yet and I guess there are two reasons why: 1. The basis set used in semiempirical methods is not as bad as you suppose, because normally slater functions are used with semiemp. calculations in contrast to the use of gaussian functions in ab initio calculations. The only advantage of the gaussians is the easy calculatins of orbital overlap integrals. 2. Since the calculation of the orbital overlap is simplyfied or neclected in semiempirical methods, the calculation of the weak interaction between molecules is not very accurate, I suppose. I hope this helps and I am looking forward to a further discussion. Knut ======================================================================= >From : Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4556 Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 D-34109 Kassel, Germany Lieber Heinz, ich betrachte mich nicht gerade als Experten zur Beantwortung Deiner Frage, aber nach meinem derzeitigen Kenntnisstand wuerde ich folgendes dazu sagen: Semiempirische Methoden benutzen meist Minimalbasen, was zur Folge hat, dass eigentlich nur der statische Beitrag der Elektronenkorrelation erfasst wird. Da die Dispersions-WW nur durch den dynamischen Anteil der Korrelation zustande- kommt, wuerde ich hier kein sinnvolles Ergebnis erwarten. Weiters sollte der BSSE sehr klein sein, denn es gibt keine Funktionen, die am anderen Zentrum gute Korrelationsorbitale darstellen. Andererseits ist in der Semiempirik dynamische Korrelation mitparametrisiert. So gesehen koennte es unter gewissen Umstaenden moeglich sein, brauchbare Ergebnisse zu bekommen. Also, es hilft nur eins: Ausprobieren! Beste Gruesse, Robert ======================================================================= ---------------------------------------------------------------------------- ---------------------- Dr. Heinz Schiffer 65926 Frankfurt am Main Hoechst AG Phone ++49-69-305-2330 Scientific Computing Fax ++49-69-305-81162 Email : schiffer@wia.hoechst-ag.d400.de schiffer@msmwia.hoechst.hoechst-ag.d400.de ---------------------------------------------------------------------------- ---------------------- -- From rahsjc@rohmhaas.com Fri Oct 18 09:15:36 1996 Received: from nmho05u.rohmhaas.com for rahsjc@rohmhaas.com by www.ccl.net (8.8.0/950822.1) id IAA04008; Fri, 18 Oct 1996 08:57:01 -0400 (EDT) Received: by nmho05u.rohmhaas.com; id AA145583600; Fri, 18 Oct 1996 09:00:00 -0400 Received: from walrus.sh.rohmhaas.com(136.141.244.65) by nmho05u.rohmhaas.com via smap (V3.1.1) id xmaa14439; Fri, 18 Oct 96 08:59:42 -0400 Received: from localhost by walrus.sh.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA19400; Fri, 18 Oct 1996 08:56:12 -0400 Date: Fri, 18 Oct 1996 08:56:12 -0400 (EDT) From: "Subhas J. Chakravorty" X-Sender: rahsjc@walrus.sh.rohmhaas.com To: Chemistry@www.ccl.net Subject: Re: CCL:BSSE In-Reply-To: <199610172134.RAA01850@xipe.ccl.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 17 Oct 1996, David Heisterberg wrote: > Masao Masamura writes: > > I would like to ask about BSSE. > > There is an interesting paper by van Duijneveldt et.al. in > Chemical Reviews 94, 1873 (1994). They argue rather strongly > that counterpoise correction is the way to go. They are also > "forced to conclude that this new definition of BSSE [Davidson > and Chakravorty] is superfluous, and one may only hope that its > introduction will not further increase the confusion surrounding > the CP recipe." It's a spirited review! > > Dave Heisterberg There are a couple of comments and replies on our paper in CPL which may be of interest. Feller, DelBene and Dunning groups have been studying the dimers, their studies and results are relevant. Subhas J. Chakravorty, sjchakravorty@rohmhaas.com (215)-619-5481 Rohm and Haas Company Spring House, PA-19447 ************************************************************************** Disclaimer : Opinions in the above text are not of Rohm and Haas Company + ************************************************************************** From irikura@mailserver.nist.gov Fri Oct 18 12:15:47 1996 Received: from leatherback.nist.gov for irikura@mailserver.nist.gov by www.ccl.net (8.8.0/950822.1) id LAA05007; Fri, 18 Oct 1996 11:39:45 -0400 (EDT) Received: from bratsche by leatherback.nist.gov (SMI-8.6/SMI-SVR4) id LAA26453; Fri, 18 Oct 1996 11:30:15 -0400 Message-Id: <199610181530.LAA26453@leatherback.nist.gov> X-Sender: irikura@mailserver.nist.gov X-Mailer: Windows Eudora Version 2.1.1 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 18 Oct 1996 11:40:57 -0400 To: chemistry@www.ccl.net From: Karl Irikura Subject: Literature on thermochemistry? Cc: dfrurip@dow.com Dear computational chemists, Dave Frurip and I are assembling an annotated list of literature relevant to computational or predictive thermochemistry. It will be published as an appendix in a book in the ACS Symposium Series. The literature will be divided into three categories. (1) Printed literature: books, journals, etc. (2) Thermochemical databases (printed or electronic) (3) Computer software (e.g., ab initio, semi-empirical, molecular mechanics, data estimation) We would be grateful for any help in preparing this list. What resources do you use for thermochemical data? We're especially interested to hear from chemical engineers. Best wishes, Karl Irikura ---------------------------------------------- Dr. Karl K. Irikura Physical and Chemical Properties Division National Institute of Standards and Technology Gaithersburg, MD 20899 voice: 301-975-2510 fax: 301-975-3670 e-mail: karl.irikura@nist.gov ---------------------------------------------- From spreng@molly.harvard.edu Fri Oct 18 13:15:38 1996 Received: from molly.harvard.edu for spreng@molly.harvard.edu by www.ccl.net (8.8.0/950822.1) id MAA05428; Fri, 18 Oct 1996 12:38:14 -0400 (EDT) Received: from arp16 by molly.harvard.edu (NX5.67e/NX3.0M) id AA11339; Fri, 18 Oct 96 12:39:12 -0400 Message-Id: <9610181639.AA11339@molly.harvard.edu> Received: by arp16.harvard.edu (NX5.67e/NX3.0X) id AA19309; Fri, 18 Oct 96 12:41:50 -0400 Content-Type: text/plain Mime-Version: 1.0 (NeXT Mail 3.3 v118.2) Received: by NeXT.Mailer (1.118.2) From: Michele Sprengnether Date: Fri, 18 Oct 96 12:41:49 -0400 To: chemistry@www.ccl.net Subject: CCL: Applying for time on supercomputer facility I am interested in applying for computer time at a supercomputer facility to conduct gaussian calculations that are related to research currently funded by the NSF and EPA. Any suggested locations? Thanks, Michele Sprengnether email: spreng@molly.harvard.edu Atmospheric Research Project Harvard University 12 Oxford St. Cambridge, MA 02138 ph: 617-495-5922 From lawson@argus.cem.msu.edu Fri Oct 18 15:15:37 1996 Received: from argus.cem.msu.edu for lawson@argus.cem.msu.edu by www.ccl.net (8.8.0/950822.1) id PAA06218; Fri, 18 Oct 1996 15:10:47 -0400 (EDT) From: Received: from mulliken.cem.msu.edu by argus.cem.msu.edu via ESMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI) for id PAA10305; Fri, 18 Oct 1996 15:11:51 -0400 Received: by mulliken.cem.msu.edu (950413.SGI.8.6.12/) for CHEMISTRY@www.ccl.net id PAA01445; Fri, 18 Oct 1996 15:12:23 -0400 Date: Fri, 18 Oct 1996 15:12:23 -0400 Message-Id: <199610181912.PAA01445@mulliken.cem.msu.edu> To: CHEMISTRY@www.ccl.net Subject: curve fit? Hello, I am looking for a program (fortran or C) that will fit a function (Morse like or n-order polynomial) to data (potential curve). Does anyone know of any free programs available. I checked the net and could not readily locate anything. I will summarize results. Thanks Dan Lawson lawson@argus.cem.msu.edu Graduate Student Michigan State University From walt@panix.com Fri Oct 18 17:11:12 1996 Received: from panix3.panix.com for walt@panix.com by www.ccl.net (8.8.0/950822.1) id RAA07221; Fri, 18 Oct 1996 17:05:22 -0400 (EDT) Received: from localhost (walt@localhost) by panix3.panix.com (8.7.6/8.7/PanixU1.3) with SMTP id RAA27165; Fri, 18 Oct 1996 17:05:13 -0400 (EDT) Date: Fri, 18 Oct 1996 17:05:12 -0400 (EDT) From: Walter Polkosnik To: lawson@argus.cem.msu.edu cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:curve fit? In-Reply-To: <199610181912.PAA01445@mulliken.cem.msu.edu> Message-ID: Errors-To: walt@panix.com MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 18 Oct 1996 lawson@argus.cem.msu.edu wrote: > > Hello, > I am looking for a program (fortran or C) that will fit > a function (Morse like or n-order polynomial) to data (potential > curve). Does anyone know of any free programs available. I > checked the net and could not readily locate anything. I will > summarize results. > > Thanks > Dan Lawson > lawson@argus.cem.msu.edu > Graduate Student > Michigan State University The best routines I've found at lmdif and nl2sol, both from netlib (netlib.att.com). They are very robust nonlinear curve fitting routines. I have looked through quite a lot that is available on the net, and I have been very impressed with performance of both these routines. You will have to write the driving program, since they are Fortran subroutines. I believe lmdif is part of the 'matfit' package in netlib and nl2sol is part of the TOMS collection of software. -- Walter Polkosnik walt@panix.com Physics Department http://www.physics.qc.edu/~walt Queens College, City University of New York (718)-997-3364 voice Credo quia absurdum est. (718)-997-3349 fax From jkl@ccl.net Fri Oct 18 17:15:44 1996 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.0/950822.1) id RAA07255; Fri, 18 Oct 1996 17:09:27 -0400 (EDT) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.0/950822.1) id RAA19794; Fri, 18 Oct 1996 17:09:26 -0400 (EDT) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id RAA06820; Fri, 18 Oct 1996 17:09:24 -0400 Date: Fri, 18 Oct 1996 17:09:24 -0400 Message-Id: <199610182109.RAA06820@krakow.ccl.net> To: chemistry@www.ccl.net Subject: IMPORTANT -- Future of CCL Cc: jkl@ccl.net Date released: Oct. 18, 1996 Dear Members of CCL, Please read this, since it is about the long and short term future of CCL. The full text of this message can be found at: http://www.ccl.net/ccl/future.html or ftp://www.ccl.net/pub/chemistry/future/vision.txt or retrieved by e-mail by sending a message select chemistry cd future get vision.txt quit to MAILSERV@www.ccl.net I will repost this message again next week, so most of you can take notice. I wholehartedly encourage you to reaad the whole piece, since I cut out (as marked with ...) most of my justifications and comments which represent my way of thinking, just to make this message shorter for e-mail distribution. Sit on it for a few days though, since I will be out of town untill Tuesday. As you know, I applied twice for the support of CCL to the National Science Foundation. I got it... The CCL was granted NSF support, under the condition that CCL becomes self funded after 3 year period. And I need to show progress soon. (...) The NSF support, in my humble opinion is a TRIBUTE TO THE SUBSCRIBERS OF CCL for keeping this unmoderated list at the high standard and contents level. (...) The list grows, the number of topics grow, and I have less and less time, which I CAN JUSTIFY to spend on administering, to say nothing about improving the list. (...) While I recognize the potential, the list eats OSC resources (the Web, gopher, and ftp archives send gigabytes of stuff to the world every week), it eats my personal operational budget, and the Center cannot really justify these costs indefinitely. So please do not get me wrong... The situation is forced upon CCL. While it is a challenge for me (AND YOU), it is also an opportunity. The CCL may evolve into a much better resource, have a person (or maybe more...) who will be working for CCL and maintain it professionally, and it can offer paid services which you may need and want to use. Moreover, I assume that I will be always involved in running the list, and get some compensation from it, i.e., running the list will be in my "job description". What it means is that I will be accountable for the list performance, and cannot excuse myself by saying (to myself or others) that I have to work on things which justify my salary. The NSF grant provides for some hardware, miscellaneous, and a single position for 3 years to support and develop the list into an enterprise which can support itself from income. If you are interested in working WITH me on this, please read the job opening announcement in the positions.offered file in CCL archives (http://www.ccl.net/chemistry.html --> CCL archives --> jobs) or go there directly via anon. ftp: ftp://www.ccl.net/pub/chemistry/jobs/positions.offered and check under: 96.09.10. I already have a few candidates, but I did not make decision yet, so if you are interested, please apply, but do it soon. (...) So, how to become self funding? it boils down to essentially 2 models after you consider all cons and pros... Believe me, I did a lot of thinking, asking, and discussing... 1) non-profit, membership based, educational organization, [501(c)(3)]. with dues. (...) 2) non allied, independent, for-profit enterprise, which provides FREE discussion forum as a price for its visibility and image. (...) The recipe for "success" which I was given quite often (but not always!!!) was: "Charge the membership fees". But I do have reservations. (...) Dues are a doubly edged sword. On one hand you get only people who want it and pay for it - a few good people. On the other hand, by charging dues, CCL would lose people for whom it would be too difficult (i.e., people who hate to pay for the free Internet; subscribers from abroad, especially from countries without free currency exchange; and students, for whom a 100 bucks is a 100 bucks, and 200 bucks is a million.). Moreover, membership fees may shrink the advertising audience. And besides, can one advertise to paid customers? With fees or no fees, I consider advertising only through the CCL Web site and occasionally put some plug about visiting the Web site and praise our supporters. On the other hand, I realize that I cannot overdo this stuff, since some of you are very sensitive to this issue. (...) The other option is to go for-profit. This is a brave proposition, and by no means easy. It requires vision, knowledge, and you need to put your own money into it (not only work, but also your second mortgage -- only then you are "stimulated"). But it has one advantage... You can: "engage in any lawful act or activity for which a corporation may be formed in Ohio, pursuant to O.R.C. 1701.04(A)(3)." I do not have yet a formal business plan, and we have at least a year, probably more to decide how to do it. The FREE list will be here until NSF grant is terminated/concluded, unless something unpredictable happens (...) Therefore my current thinking is that I want to preserve the list as it exists NOW for FREE. It will have the current wide scope, and an interactive feel. I will most likely connect CCL to Usenet, as a moderated group, though moderating will be done by software to the extent software can do it with a very limited human intervention. (...) But of course not all can be free, since CCL will have to earn money to pay: 1) a salary for at least one full time person, 2) a high bandwidth Internet connection 3) pay for hardware, software, and maintenance/licensing. (...) These additional services and activities will have to pay for the whole operation. I will try to list some ideas (not all, though) how the list can support itself from related service: 1) the CCL could be involved in non-intruding advertising (via Web), 2) filtering messages on specific threads/topics for people who want to keep their e-mail volume low (personal profiles...). 3) searching for particular information (in CCL archives or anywhere on the Internet), 4) consultant's brokerage, 5) selling derivatives of CCL discussions (i.e, highly organized archives, with CD-ROM editions), 6) organize virtual conferences (possibly for a fee) which will result in publishable CD-ROMs. 7) start a rapid Comp.Chem. Comm. News flash, 8) provide a home to some computational chemistry electronic journal(s) (or develop one), 9) have a job market/employment service (i.e., positions.offered may be a paid service in the future) 10) sell things over Internet (virtual store) using secure credit-card/digital-cash (or alternatively the credit cards numbers can be provided via FAX/phone) transactions and get commission for goods sold, 11) Web presence, Web site design, etc., 12) provide anonymous participation for users who do not want to be associated with their employers when posting, though such messages will be reviewed for contents before they are posted. 13) provide site for Requests For Proposals for companies which want to find contractors, or organize consortia. 14) create searchable databases of comp.chem. results, data, and sources, 15) access to other services (e.g., selling computer time at computer centers) as commission, 16) selling software for small developers who cannot afford the marketing infrastructure, 17) educational services (e.g., on chemistry related HTML design), and providing infrastructure for Web based instruction in chemistry related disciplines, which was prepared by 3rd parties, 18) selling our own software developed for running this CCL services, 19) providing Web space information and membership services for societies and associations in related areas 20) providing US representation for chemistry related services of foreign small businesses, and vice versa. 21) Providing some ISP functions (e.g., private e-mail accounts not associated with person's employer, providing e-mail interface to Usenet groups). This is by far not a complete listing of possibilities, and obviously, there maybe not enough market needs for some possibilities listed above. Do I want to do it all by myself? I wish there were 240 hours a day. But I hope that some organizations/persons may want to use CCL infrastructure to provide their services, and CCL can take some markup. So if you have some good ideas, I will be glad if you can e-mail me. Now, I will have to protect CCL assets. Thanks to the new US copyright law and some court decisions, I have some rights to the assets of CCL archive, since it represents the collection. I also have rights to the derivatives of the archive. I will put there soon some copyright notice to deter (...) Now, each of you has a choice: do nothing, or support me and CCL which I am trying TO SAVE (Yes, SAVE!!!) I also have my choices. When many of you choose to help me, we will have CCL for the long time to come, and it will be better. And remember, right now, there is no for-profit corporation associated with the list which is run by myself. The list is supported by NSF, and runs off the Ohio Supercomputer Center. But it WILL HAVE TO CHANGE IN THE FUTURE. Now, how can you help me? In many ways... For example: 1) Give me good stuff, good content, good discussions, and good, thought provoking questions for discussions. When you publish a paper, you give your best shot, since it is your divine call, and your name is on it. The CCL is a chat forum, but people listen, and they have feelings. 2) Contribute free stuff to CCL archives. You have lots of nifty software which you wrote, a lot of educational materials, good data and results, handouts, mpegs, jpegs, and gifs, and you reviewed a lot of software, and did write-ups for internal use, etc. Copyright it to yourself or whoever, and give me a license to use it for public distribution via CCL archives. You will get recognition, and I will get good stuff which will make CCL a valuable resource. But put some doc with it please, it will add a lot of value to your contribution, and save you time on answering questions. Moreover, with my other activities and involvement in the Center, I have a chance to bring some additional assets to the list archives and add this stuff to the CCL COLLECTION (sic!). I cannot talk about it in detail yet, since I am now researching the options, conditions, and constraints. 3) Give me ideas. Do not be offended or disappointed, however, if I do not apply them, since I may not see their importance, or I have some plan, which would be in conflict, or, simply, I do not have manpower. I will always try to tell you why, if I can. 4) Give me money... Contribute to the "OSC Development Fund (CCL)". I will give you details soon, but in short, if you, or your organization gives me something, you will be thanked on the Web, proportionally to the amount. I will soon decide levels for Ambassadors, Patrons, Friends, Supporters, etc. and the amount of exposure associated. (...) 5) I am not a business yet... But all of you have to understand that if I take a business path, and you do not like it, all you have to do is unsubscribe. And I am out of business. However, give me your ideas on possible business opportunities for CCL. I will keep your propositions and comments in full confidence, until that time when we can announce collaborations. 6) I will bug you with the info on CCL directions, changes in format, will ask you to participate in testing some ideas or software, and I will solicit your advice, your inputs, and your opinions. PLEASE, DO NOT DISCUSS CCL ON CCL!!! ==================================== It may create flame wars, and will also increase the noise level since CCL is for Comp Chem. It is more than enough that I have to do it. Please send me your responses directly, and even if I do not write back immediately, I will read them, and be grateful. So, please comment! Send me your nice comments, or harsh criticism since I need it. I understand that some of you may feel disappointed. In a sense, some innocence of the list has been lost. But, as you can see, I tried to convince you that these are the means, and not ends for me. And if you think that this is another "get rich fast on the Internet", look closer at the record. The list is now at the end of its 6th year, and I am yet to see my first penny made on the list. I try to keep the good thing. But I cannot do it without your guidance, support, and trust. On the other hand, I have to take charge, since we cannot vote on everything, (...) We have to work together, but I understand that not all of you would want to support this venture. But the simple truth is that CCL has to pay its bills, or dies in pain. If there are other options, tell me about it, or you may try them yourself. Yours, Jan Labanowski jkl@ccl.net From kneth@serf2.Colorado.EDU Fri Oct 18 18:15:39 1996 Received: from serf2.Colorado.EDU for kneth@serf2.Colorado.EDU by www.ccl.net (8.8.0/950822.1) id RAA07431; Fri, 18 Oct 1996 17:21:32 -0400 (EDT) Received: from localhost by serf2.Colorado.EDU via SMTP (920330.SGI/911001.SGI) for CHEMISTRY@www.ccl.net id AA15513; Fri, 18 Oct 96 15:21:18 -0600 Date: Fri, 18 Oct 1996 15:21:05 -0600 (MDT) From: Kenneth Geisshirt To: lawson@argus.cem.msu.edu Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:curve fit? In-Reply-To: <199610181912.PAA01445@mulliken.cem.msu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > I am looking for a program (fortran or C) that will fit > a function (Morse like or n-order polynomial) to data (potential > curve). Does anyone know of any free programs available. I > checked the net and could not readily locate anything. I will > summarize results. You have three options: 1. There exists a program under GPL which does what you want. It runs as an extension to gnuplot and the program is called fudgit. 2. Write you own program which is not too hard work. Just have a look in 'Numerical recipes' - there is a complete chapter about curve fitting. 3. I once wrote a small program for Mathematica which can fit to every function you can come up with. If you want a copy, just let me know. +-----------------------------------------------------------------+ | Kenneth Geisshirt Ph.D.-student | | Department of Life Sciences and Chemistry, Roskilde University | | Currently at: University of Colorado at Boulder | +-----------------------------------------------------------------+ | kneth@fatou.ruc.dk http://virgil.ruc.dk/~kneth/ | +-----------------------------------------------------------------+ | Geek Code 2.1: d++h--s!gp2!aua-w+vc+U++p+L++3EN++K-W---M- | | !V-po+Y+t!5jRG?!tvb++D+B?e---u+h--grn++y+ | +-----------------------------------------------------------------+