From chemistry-request@server.ccl.net Sat Mar 18 12:08:58 2000 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.64.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA21422 for ; Sat, 18 Mar 2000 12:08:57 -0500 Received: (qmail 14530 invoked from network); 18 Mar 2000 17:08:34 -0000 Received: from cvw.orch.ruhr-uni-bochum.de (HELO ?134.147.110.57?) (134.147.110.57) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 18 Mar 2000 17:08:34 -0000 Mime-Version: 1.0 X-Sender: wuellcbd@mailhost.rz.ruhr-uni-bochum.de Message-Id: In-Reply-To: <200003171724.SAA10588@ojala.u-strasbg.fr> References: <200003171724.SAA10588@ojala.u-strasbg.fr> Date: Sat, 18 Mar 2000 18:08:28 +0100 To: Fabrice Leclerc From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:g98 & Red Hat 6.1 Cc: Chemistry@CCL.net Content-Type: text/plain; charset="us-ascii" ; format="flowed" >Hi, >I've tryed to install g98 on linux Red Hat 6.1 but I got stuck at some >point during the compilation. I'm using g77 and two libraries: libblas >and libf2c. The compilation ends with the following message: > >f77 -O2 -o l117.exe ml117.o l117.a util.a /usr/lib/libblas.a \ >/usr/lib/libf2c.a >util.a(mdfork.o): In function `mdfork_': >mdfork.o(.text+0x7): undefined reference to `fork_' >util.a(mdjoin.o): In function `mdjoin_': >mdjoin.o(.text+0x1c): undefined reference to `wait_' >collect2: ld returned 1 exit status >make: *** [l117.exe] Error 1 >endif > If I remember correctly, the g77 FORTRAN library does not contain the "wrappers" necessary for these system calls. Try to add to your library something like fortran_int fork_() { return (fortran_int) fork(); } -- ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ From chemistry-request@server.ccl.net Fri Mar 17 13:18:33 2000 Received: from silver.ch.unito.it (silver.ch.unito.it [130.192.118.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA14294 for ; Fri, 17 Mar 2000 13:18:32 -0500 Received: from chpc47.ch.unito.it (chpc47.ch.unito.it [130.192.118.47]) by silver.ch.unito.it (8.9.3/8.9.3) with SMTP id TAA30439; Fri, 17 Mar 2000 19:31:09 +0100 (MET) Message-Id: <3.0.3.32.20000317191859.007b6420@silver.ch.unito.it> X-Sender: teorica@silver.ch.unito.it (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Fri, 17 Mar 2000 19:18:59 +0100 To: chemistry@ccl.net From: Theoretical Chemistry Group Subject: Ab initio Modelling in Solid State Chemistry Cc: dovesi@ch.unito.it Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id NAA14295 European Summerschool AB INITIO MODELLING IN SOLID STATE CHEMISTRY September 16-20, 2000 Torino, Italy ================================================================== The Theoretical Chemistry Group of the Torino University is organizing a Summer School on the ab initio simulation of crystalline and defective solids. The school is addressed to PhD students with interests in solid state chemistry, physics, materials science, surface science, catalysis. The Director of the school is Professor Roberto Dovesi dovesi@ch.unito.it A number of scholarships will be available to support students who have difficulties in financing their participation. The total number of participants is limited to 30, and they will be selected on the basis of first come first accepted. Teachers The local staff of the Torino Group (C. Pisani, R. Dovesi, C. Roetti, P. Ugliengo, R. Orlando, M. Causà, S. Casassa, A. Ferrari, B. Civalleri, Ph. Baranek, S. Bordiga, A. D'Ercole, A. Damin, G. Pinarello) will be supported by highly qualified European scientists, including: U. Birkenheuer MPI (Stuttgart) Germany M. Catti Università di Milano Bicocca (Milano) Italy F. Corà The Royal Institution (London) U.K. Ph. D'Arco Université Pierre et Marie Curie (Paris) France N.M. Harrison CLRC(Daresbury) and Imperial College(London) U.K. F. Illas Universitat de Barcelona Spain R. Resta Università di Trieste Italy V.R. Saunders* CLRC(Daresbury) U.K. A. Savin Université Pierre et Marie Curie (Paris) France C.M. Zicovich Wilson Instituto de Tecnologia Química (Valencia) Spain W. Weyrich Universität Konstanz Germany * To be confirmed Program The school will last five days (from Saturday morning to Wednesday evening). The morning sessions will be devoted to lectures on general subjects; in the afternoon, participants will be organized in small groups (3-5 persons) for seminars and exercises on various topics, running the CRYSTAL98 and EMBED programs on Pentium PCs. Two levels of tutorials are envisaged, basic and advanced. Topics The school will provide an overview of the possibilities offered by ab initio quantum mechanical techniques when applied to characterize solid state materials. The seminar part will show how to obtain information concerning various observables using CRYSTAL98, a periodic code which can perform Hartree-Fock and DFT calculations for perfect and defective systems in a Gaussian basis set. Outline of the subjects 1. Introductory lectures: Space groups and point symmetry; Reciprocal space and Bloch functions; Different strategies of solutions in existing ab-initio codes for periodic systems. 2. Overview of software and hardware problems, parallelization techniques. 3. The structure of the CRYSTAL98 code: basis set, hamiltonians, accuracy. 4. Total energy and related quantities: equations of state, solid state reactions, phase transitions. 5. Density matrix, X-ray structure factors and Compton profiles. 6. Spin polarized solutions: ferromagnetism, antiferromagnetism and coupling constants. 7. Surface chemistry: the slab model, and reactions at the surface. 8. Different approaches to the defect-in-crystal problem: the cluster and supercell model, the embedded-cluster approach and the EMBED program. 9. Paramagnetic defects and hyperfine interactions. 10. Ferroelectricity and dielectric properties. 11. From Bloch to Wannier functions: the localization problem. 12. Beyond Hartree-Fock: the correlation problem for solids. Seminars A. How to prepare a CRYSTAL input (specification of geometry, choice of a reasonable basis set). B. Equation of state of a simple crystal (CaO or NaCl). C. Study and discussion of phase transition (CaO from B1 to B2). D. How to "read" the wave function: band structure, density of states, population analysis, charge density maps, Mulliken and Bader analysis, ELF, X-ray structure factors. E. How to get and to interpret a magnetic solution. F. How to generate a surface, and analyze its equilibrium structure and reactivity. G. How to investigate a local defect. H. How to compare calculated data with EPR and ENDOR data for paramagnetic defects. I. How well localized can be Localized Crystalline Orbitals. Location The school will be held at the Chemistry Departments of the Torino University. Accommodation will be at the University guest house, in double rooms. http://www.ch.unito.it/ifm/teorica/mssc.html The total price of the school will be 500 000 Italian Lire (258.23 Euro). This price includes a registration fee of 200,000 Italian lire, lodging(6 nights, from 15 to 20 September included), lunch, and coffee breaks for the duration of the school. It will be assumed that the majority of the students can find their own financial sources to cover their expenses. A small number of bursaries will, however, be available, so please inform us if you wish to apply for such support. Additional information can be obtained from: mssc@ch.unito.it Please indicate your interest in participating by returning the attached form not later than May. 1st, 2000. A second circular will be sent out to those who reply by this date. Final registration deadline will be July 1st, 2000. ================================================================= European School "Ab initio Modeling in Solid State Chemistry" Application form - Please PRINT and fax to: MSSC - Daniele Di Modugno - organizing secretary Dipartimento Chimica IFM - Via Giuria 5, I10125 Italy FAX +39 011 670 7855 First name __________________ Name ____________________ Gender __ Affiliation _____________________________________________________ Address _____________________________________________________ Town _____________________ ZIP __________ Country ____________ Phone ________________________ Fax ____________________________ E-Mail _________________________________________________ |__| I need a letter of acceptation to receive travel funds; |__| I need to apply for bursary; |__| I am interested in basic level tutorial; |__| I am interested in advanced level tutorial: subjects _________________________________________________ Comments: ______________________________________________________ ______________________________________________________ I plan to attend with 25% |__|; 75% |__|; 100% |__| probability ================================================================= Theoretical Chemistry Group University of Torino Via Giuria 5 - I 10125 Torino Italy Phone: +39 011 670 7564 Fax: +39 011 670 7855 E mail teorica@ch.unito.it From chemistry-request@server.ccl.net Fri Mar 17 20:08:25 2000 Received: from yakko.cimav.edu.mx (root@[207.248.161.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA17108 for ; Fri, 17 Mar 2000 20:08:22 -0500 Received: from glossman ([207.248.161.148]) by yakko.cimav.edu.mx (8.9.3/8.9.3) with SMTP id SAA12016 for ; Fri, 17 Mar 2000 18:14:30 -0700 Message-ID: <00a001bf907e$c65fa820$94a1f8cf@cimav.edu.mx> From: "Dr. Daniel Glossman" To: "Computational Chemistry List" Subject: compound methods Date: Fri, 17 Mar 2000 18:07:52 -0800 I know about compound methods for predicting energies like the Complete Basis Set (CBS) and G-1 and G-2 methods. Thus, my questions are: * Are there any (other) compound method(s) that incorporate the use of density functional theory (DFT) rather than HF and MPn models? * Are there compound methods developed for the prediction of properties other than the energy? Any reference will be welcome. Thanks in advance. Best regards Dr. Daniel Glossman Mitnik ***************************************************************************** Dr. Daniel Glossman Mitnik Centro de Investigaci=F3n en Materiales Avanzados (CIMAV) Departamento de Pol=EDmeros Phone: (52) 1 4391151 Miguel de Cervantes 120 FAX: (52) 1 4391112 Complejo Industrial Chihuahua E-mail: glossman@mail.cimav.edu.mx Chihuahua, Chih. 31109 glossman@hotmail.com Mexico ***************************************************************************** From chemistry-request@server.ccl.net Fri Mar 17 22:18:30 2000 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA17547 for ; Fri, 17 Mar 2000 22:18:29 -0500 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id TAA22956 for ; Fri, 17 Mar 2000 19:18:25 -0800 (PST) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma022954; Fri, 17 Mar 00 19:18:21 -0800 Received: from shepherd.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id TAA12551; Fri, 17 Mar 2000 19:18:21 -0800 (PST) Received: from mdli.com (lchen-95h.mdli.com [191.254.19.100]) by shepherd.mdli.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id FTG177ZF; Fri, 17 Mar 2000 19:18:18 -0800 Message-ID: <38D2F539.D3631A40@mdli.com> Date: Fri, 17 Mar 2000 19:17:13 -0800 From: Lingran Chen Organization: MDL Information Systems, Inc. To: chemistry@ccl.net CC: lchen@mdli.com Subject: Re: SUMMARY: The "birth-year" of computational chemistry? FOUND?! References: <38B38C76.C0CE0DC8@mdli.com> Dear CCLers: I have received a lot of replies to my questions (for detail, see my original email message shown below): > 1. Who published the first paper about using an electronic > computer to solve a(ny) chemical problem? > 2. Who wrote the first quantum chemistry program? Before giving the summary, I would like to clarify three points first: (a) Some people asked 'What excactly do you mean by "computational chemistry"?' (CC). This is a good question. There are many different versions of "definition" of CC. For example, many chemists equate it with molecular mechanics. This can be regarded as a "narrow definition" of CC. On the other hand, many books with their titles containing CC cover both molecular mechanics and computational quantum chemistry, such as Tim Clack’s famous book "A Handbook of CC" published in 1985 and Jensen’s "Introduction of CC" published in 1998. This is a "medium definition". The CC used in my email message refers to a "broad definition": "CC is a sub-field of chemistry where the primary focus is on the systematic development of computational methodologies and computer systems, and application of them to solve any chemically-related problems." Thus, this CC covers not only the two areas mentioned above, but also cheminformatics and many others. A good book which meets this definition is the prestigious "Encyclopedia of Computational Chemistry" published in 1998. (b) Another point I want to clarify is that by "an electronic computer" I mean those "similar" to the "first generation of computers", but not "hand-cranked calculating machines"/"mechanical computers". Thus, the earliest such electronic computers are, for example, 1943: First electronic computer (Colossus ) built in Britain. 1943: A more general purpose electro-mechanical programmable computer (Harvard Mark I) built at Harvard University with backing from IBM. 1946: The first general-purpose computer, ENIAC (Electronic Numerical Integrator and Computer), was invented. (c) About the "birth-year" of CC: It's quite difficult to determine the starting point of an area. For example, what's the birth-year of the computer? The following web site (I mentioned before) http://ox.compsoc.net/~swhite/timeline.html lists "500 B.C." as the starting point of "A Brief History of Computing"! However, it should be quite acceptable to treat either 1943 or 1946 as the birth-year of the "modern" electronic computer. And then we can further say that but its "origins" date back much earlier. Similarly, we may treat the publication year of the paper describing the first use of a "modern" electronic computer in chemistry as the "modern" CC, and then mention that CC's "origins" date back much earlier. Thus, it becomes possible and reasonable to determing the "birth-year" of CC. The earliest paper meeting the above requirements found so far was published in _1946_: G. W. King, P. C. Cross and G. B. Thomas, J. Chem. Phys. 14 35 1946. This paper describes the calculation of line strengths and positions in the rotational spectra of asymmetric rotors. The authors are well-respected spectroscopists. An interesting excerpt is: "In the International Business Machines all the quantities used in the calculations are supplied on cards, their numbers or identification letters appearing as holes punched in certain locations. The machines read the information by brushes which make electrical contacts through the holes as the cards run through the machine." The article goes on to describe the key punch, sorter, collator, reproducer, multiplier and summary tabulator. This paper was found by Prof. Roy Edward Bruns . Thank you again, Prof. Bruns! Richard Gillilan mentioned: >I seem to recall, that Monte Carlo methods invented during the >Atom Bomb project in the 40's may have been the first electronic >computer calculations on condensed matter, although they may not qualify as >chemistry. All the replies are listed below in the order I received them. Thank you very much for your replies! -Lingran --------------------Beginning of Lingran's original questions: ------------ Lingran Chen wrote: > > Dear CCLers: > > In the Encyclopedia of Computational Chemistry (ECC), there are some > interesting > statements about the "birth-year" of computational chemistry. For > example, > > 1. "Computational chemistry has existed for half a centrury, ..." > - Forword of ECC by Prof. Pople (1997). > > Thus, the birth-year of CC is about 1947. > > 2. "Although its origins date back much earlier, > Computational Chemistry evolved into a distinctly discernible > discipline > three decades ago ..." > - Preface of ECC by Prof. Schleyer (1997?) > > Thus, the birth-year of CC is about 1967. > > 3. "The general availability of computers at major research laboratories > and > the availability of FORTRAN as a general programming language to make > use of > these computers marks > 1960 as approximately the beginning of modern computational chemistry > >..." > - "HISTORY OF COMPUTATIONAL CHEMISTRY: A PERSONAL VIEW" > by prof. Streitwieser. (ECC, p.1238) > > Here, the birth-year of CC is 1960. > > I have two questions: > > 1. Who published the first paper about using an electronic > computer to solve a(ny) chemical problem? > > In my personal record, the earlest publication is: > > P D. Zemany, "Punched Card Catalog of Mass Spectra Useful in Qualitative > Analysis," > Anal. Chem., 22, 1950, 920. > > 2. Who wrote the first quantum chemistry program? > > The answers to the above questions may indicate the "reasonable" > birth-year of CC. > Thanks in advance. > > -Lingran > > *********************************** > Lingran Chen, Ph.D. > Advisory Scientist > MDL Information Systems, Inc. > 14600 Catalina Street > San Leandro > CA 94577 > U.S.A. > > Phone: (510) 895-1313 > FAX: (510) 614-3616 > > Email: LCHEN@MDLI.COM > Web: http://www.mdli.com > *********************************** -------------------- End of Lingran's original questions ------------ Subject: "Birth year" of CC Date: Wed, 23 Feb 2000 10:20:30 +0200 (IST) From: Harold Basch To: LCHEN@MDLI.COM Sir: I recommend that you see, NBS Technical Note 438, issued December 1967, "Compendium of Ab Initio Calculations of Molecular Energies and Properties" by Morris Krauss. This ~140 page report describes calculations on hundreds of molecules (mostly diatomics) with references going back to the 1950s. MK can be reached at Email, krauss@ibm9.carb.nist.gov. He is one of the best references for answering your question. Harold Basch Department of Chemistry Bar Ilan University Ramat Gan 52900 Israel Phone: (972)-3-5318311 FAX: (972)-3-5351250 Email: hbasch@mail.cc.biu.ac.il --------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 09:52:31 +0100 From: Christoph van Wuellen To: Lingran Chen CC: Chemistry@ccl.net 1 I have no reference at hand, but I think computers were used even before in the field of X-Ray structure analysis. -- ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 19:17:05 +0930 From: Brian Salter-Duke To: Lingran Chen I believe it is correct that that the first correct ab initio calculation on a molecule was carried by students of Frank Boys in about 1957/58 on CH2O. This used Gaussian orbitals. By correct, I mean just that - something that can be essentially reproduced using say Gaussian. It was run on a Ferranti Pegasus machine using 5 hole paper tape to store the integral list at each step of the SCF. The paper tape from the punch was I gather fed straight into the paper tape reader with a whole mess of tape all over the floor while the job ran all night. Of course there were ab initio calculations on diatomic molecules using Slater orbitals earlier. The work of Ransil springs to mind here. The question posed depends on what we mean by "computational". Does cranking the old hand machines count? In which case we are back to Heitler-London in 1927. Regards, Brian Duke. -- Associate Professor Brian Salter-Duke (Brian Duke) Chemistry, Faculty of Science, IT and Education, Northern Territory University, Darwin, NT 0909, Australia. Phone (61) (0)8-89466702 e-mail: b_duke@lacebark.ntu.edu.au or b_duke@quoll.ntu.edu.au ---------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 10:10:37 +0000 From: Huub van Dam Organization: CCLRC Daresbury Laboratory To: Lingran Chen Hi Lingran, I don't have the reference at hand so at the risc of saying something stupid I think I remember that it was S.F. Boys who suggested the use of gaussian basis functions in ab initio calculations in 1950 (Proc. Roy. Soc. London?). The reason was that the optimal Slater functions being of an exponential form led to unsurmountable problems in calculating 2-electron intergrals for multi atomic systems (multi being 3, 4, or more). So 1950 is a sure upper limit for a birth year. Perhaps if you find the paper I mentioned you get close to finding the actual answer from the references. But then again I think there was Hylleraas who performed the first calculation on the Helium atom using a wavefunction that had terms including the inter-electronic distance explicitly. This is still thought of as a rather accurate calculation, and although I can't remember the reference the year 1928 comes to mind. However I don't think he used an electronic computer, human computers were more common in those days. Huub ======================================================================== Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD ======================================================================== Subject: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 12:17:47 +0100 From: Jens Spanget-Larsen Organization: Roskilde Universitetscenter To: Lingran Chen Dear Lingran Chen: > In the Encyclopedia of Computational Chemistry (ECC), there are some > interesting statements about the "birth-year" of computational chemistry. > For example, ....... I think your question should probably be formulated more precisely. What excactly do you mean by "computational chemistry"? Do you mean theoretical chemical investigations based on the use of electronic computers? What about mechanical computers? And what about computations performed with 'pencil and paper'? Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Subject: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 07:54:12 -0500 From: Richard Gillilan To: Chemistry@ccl.net > I have two questions: > > 1. Who published the first paper about using an electronic > computer to solve a(ny) chemical problem? I seem to recall, that Monte Carlo methods invented during the Atom Bomb project in the 40's may have been the first electronic computer calculations on condensed matter, although they may not qualify as chemistry. I remember a facinating talk by W. Wood (Los Alamos) at a computer simulation conference at University of Utah about 10 years ago entitled "The Early History of Computer Simulations". I'll try to dig up his paper. Richard Gillilan Cornell Theory Center ---------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 09:57:52 -0500 From: Frank Marchese To: CHEMISTRY@ccl.net What do you mean by "electronic" ? Are the computer's analog or digital? Lord Kelvin invented/ used an analog computer called the "differential analyzer" to solve 2nd order differntial equations, in particular for analysis of tides. In the late 1920s, Vannevar Bush of MIT re-invented Kelvin's analog machine on a grander scale. Douglas Hartree spent time with Bush, took the basic plans back to England and built his own. During the 1930s, Bush's, Hartree's, and similar machines built in physics departments were used to solve the Schrodinger equation. The best history on this stuff remains Herman Goldstone's book: The Computer from Pascal to von Neumann (Princeton U. Press) See the references within. Francis T. Marchese Professor Dept. of Computer Science Pace University ------------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 09:58:03 -0500 (EST) From: M Dominic Ryan To: Chemistry@ccl.net I dug into this question about 12 years ago. It depends of course on just what you call computational chemistry. Does it have to be using a computer? I would argue that should not be a requirement. Rather the real underlying field is the construction of a numeric simulation that represents 'reality' in a context that permits testing concepts and thereby learning something. Today we use computers in their current form, perhaps this will change in the decades to come. I point back to early spectroscopic work. The earliest I think is work by Andrews, in the 20s. Once citation I have is in Physical Reviews, v36, p531, 1930, Kettering, Shutts and Andrews (General Motors Corporation). "A representation of the Dynamic Properties of Molecules by Mechanical Models". I think of this as the birth of molecular modeling. They built molecular models of things like toluene, benzene, chlorobenzene using steel balls and calibrated springs. They attached an oscillator and swept the frequency. They then used a strobe light an found the standing waves. In this way they mapped out a molecular mechanics model the IR and Raman spectra. They were then able to draw conclusions about the correct molecular structure by doing the experiment on various bonding models of benzene by having springs attached in different arrangements. I think they got it wrong in the end, but that sure looks like molecular mechanics with an analog computer to me. There is also the work by Urey and Bradley, whose names are still attached to a force field, that begins around 1931 with a paper in Physical Review, p1969, 1931 (apparently Bradley's Ph.D. thesis). He discusses Andrew's papers and also a paper I never saw by Bjerrum in physik. Ges. Ber. v16, p737, 1914, proposing those sorts of forces acting upon bonded atoms He of course also cites Slater (1931) and Pauling JACS,v53,p1367, 1931, as discussing the nature of the forces on a chemical bond. Still later, I put Frank Westheimer (with John Mayer) at the birth of computational chemistry using numerical methods. He calculated an activation energy for racemization of 2,2'-dibromo-4,4'-dicarboxydiphenyl in J. Chemical Physics, v15, p252, 1947 (there is also an earlier paper v14, p733,1946). He used an exponential function to describe the rates and pull out constants. Other names at that time are T.L. Hill, J. Chem. Phys. v14,465 (1946) and W. Gordy, J.Chem.Phys 14,305(1946). __ M. Dominic Ryan (610)-270-6529 SmithKline Beecham Pharmaceuticals Internet: ryanmd@mh.us.sbphrd.com King of Prussia, PA ---------------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 10:16:10 -0800 From: wsteinmetz Organization: Pomona College To: Lingran Chen The landmark CALCULATION is the study of James and Coolidge [H. M. James and A. S.Coolidge, J. Chem. Phys., Volume 1, p. 825 (1933)] in which they used the new quantum mechanics to calculate the bond length and bond dissociation energy of diatomic hydrogen to EXPERIMENTAL accuracy. The existence of diatomic hydrogen, a result derived from the application of Avogadro's principle, was a scandal in the nineteenth century. Its existence was firmly rejected by most scientists and the contraversy delayed the development of chemistry. Avogadro's hypothesis was revisited by Canizarro at the famous meeting in Karlsruhe. The existence of diatomic hydrogen is radically inconsistent with classical physics and the explanation of its bonding was one of the triumphs of quantum mechanics. In particular, the crucial calculation of James and Coolidge established that it was not simply a qualitative model but was ab initio. So, in a sense, all serious work in computational molecular quantum mechanics can be traced to James and Coolidge who therefore deserve the credit as the fathers of serious molecular modelling. -------------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 15:58:54 -0300 From: Roy Edward Bruns To: Lingran Chen Dear Dr. Chen, The earliest reference I found for the use of computers in chemistry is: G. W. King, P. C. Cross and G. B. Thomas, J. Chem. Phys. 14 35 1946. This fact suggested the theme of our 1995 Brazilian Theoretical Chemistry Symposium " Theoretical Chemistry: A Half Century of Computation." Has anyone found an earlier reference? Sincerely, Roy E. Bruns Professor of Chemistry -------------------- Subject: Date: Wed, 23 Feb 2000 14:12:53 -0500 (EST) From: Rene Fournier To: LCHEN@MDLI.COM Dear Dr Chen, I'm sure you will get many different answers to the questions - Who wrote the first quantum chemistry program? and -When was "computational chemistry" (CC) born? I guess there was a gradual evolution and unless we agree on strict definitions of "quantum chemistry", "computer", "program", etc... there is no definite answer. Rather than a birth-date of CC, it's more appropriate maybe to talk about a series of landmark papers. One of these was H.O. Pritchard and F.H. Sumner, "Application of electronic digital computers to molecular orbital problems. I. The calculation of bond lengths in aromatic hydrocarbons". Proc. Roy. Soc. London, vol A226, 128-140 (1954). It's apparently the first MO theory calculation using an electronic digital computer. It's remarkable how "modern" this paper is. Despite very limited computing means, it reports computed properties of "large" molecules (up to 30 C atoms) --- the kind of things that interests not only theoriticians but also bench chemists. Pritchard and Sumner went on to produce a series of papers that are are quite modern in spirit, e.g., J. Chem. Soc. 1041 (1955) "steric hindrance in aromatic hydrocarbon systems" combines MO energies and force-field; Proc. Roy. Soc. London A235 (1956) 136-143 "The application of electronic digital computers to molecular orbital problems. II A new approximation for hetero-atom systems" recognizes the connection between electronegativity and derivative of orbital energy w.r.t. occupation number, which is an important idea in modern density functional theory. Cheers, Rene Fournier. -------------------------------------------------------------------- | Rene Fournier | Bureau/Office 303 Petrie | | Chemistry Dpt, York University | (416) 736 2100 Ext. 30687 | | 4700 Keele Street, Toronto | FAX: (416-736-5936) | | Ontario, CANADA M3J 1P3 | e-mail: renef@yorku.ca | -------------------------------------------------------------------- | http://www.chem.yorku.ca/profs/renef/ | -------------------------------------------------------------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Thu, 24 Feb 2000 08:34:11 +0930 From: Brian Salter-Duke To: Lingran Chen On Wed, Feb 23, 2000 at 09:45:20AM -0800, Lingran Chen wrote: > Brian Salter-Duke wrote: >> >> I believe it is correct that that the first correct ab initio calculation on a >> molecule was carried by students of Frank Boys in about 1957/58 on CH2O. This used >> Gaussian orbitals. By correct, I mean just that - something that can be essentially >> reproduced using say Gaussian. It was run on a Ferranti Pegasus machine using 5 hole >> paper tape to store the integral list at each step of the SCF. The paper tape from >> the punch was I gather fed straight into the paper tape reader with a whole mess of >> tape all over the floor while the job ran all night. >> >> Of course there were ab initio calculations on diatomic molecules using Slater orbitals >> earlier. The work of Ransil springs to mind here. > > Interesting message. Do you have any references? The Ransil paper is I think in 1956. It is discussed in detail with the reference in "Atoms and Molecules" by Karplus and Porter. The Boys stuff was I think in Phys Rev but it could have been J Chem Phys. The other authors were Fletcher and perhaps Reeves. How do I know how they did it? Sorry, no references. I have been around a long time. I started in 1960 and I was in England for a long time. It is the sort of thing you talk about at conferences over a few beers. Cheers, Brian. >> The question posed depends on what we mean by "computational". Does cranking the old >> hand machines count? In which case we are back to Heitler-London in 1927. > > I personally more like "computer chemistry". > Thanks. > -Lingran > >> -- >> Associate Professor Brian Salter-Duke (Brian Duke) >> Chemistry, Faculty of Science, IT and Education, Northern Territory University, >> Darwin, NT 0909, Australia. Phone (61) (0)8-89466702 >> e-mail: b_duke@lacebark.ntu.edu.au or b_duke@quoll.ntu.edu.au ---------------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 18:54:42 -0500 (EST) From: "stanley a. hagstrom" To: Lingran Chen Another interesting question. I have one of my own. Do you distinguish between quantum chemistry and computational chemistry? If one doesn't during the early years then sometime between 1950 and 1955 would be a reasonable starting date. I was around and involved then and I know we thought we were doing something new and different. Even if we didn't have the largest machines. One way to get a handle on this would be to determine when most of the basic computational algorithm were formulated and proven to be viable. A great deal of work was done prior to Fortran. Computational chemistry is an extremely loose term not much to my liking. But I'm an old hand who describes himself as a quantum chemist, whose research is perhaps not very "chemical" in the view of many chemists. Keep up the questions. Especially the historical ones. It takes me back to the "good old days". Stan Hagstrom ------------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Wed, 23 Feb 2000 21:16:06 -0500 (EST) From: Peter Shenkin To: chemistry@ccl.net Hi, Dominic, When I was in high-school, I built a suspended ball-spring version of the Kettering device as a sort of senior project. This brings back memories. But I don't think you'd call this computational chemistry. :-) I think that term should be reserved for the use of digital computers. In this regard, I believe the Metropolis paper was in 1948, and might have been the first. -P. On Wed, 23 Feb 2000, M Dominic Ryan wrote: > I point back to early spectroscopic work. The earliest I think is work by > Andrews, in the 20s. Once citation I have is in Physical Reviews, v36, > p531, 1930, Kettering, Shutts and Andrews (General Motors Corporation). > "A representation of the Dynamic Properties of Molecules by Mechanical > Models". I think of this as the birth of molecular modeling. They built > molecular models of things like toluene, benzene, chlorobenzene using > steel balls and calibrated springs. -- ** Whether the playing field is level depends on the coordinate system. *** ********* Peter S. Shenkin; Schrodinger, Inc.; (201)433-2014 x111 ********* *********** shenkin@schrodinger.com; http://www.schrodinger.com *********** ---------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Thu, 24 Feb 2000 13:00:15 -0300 From: Roy Edward Bruns To: Lingran Chen Dear Dr. Chen, The article I referred to describes the calculation of line strengths and positions in the rotational spectra of asymmetric rotors. The authors are well-respected spectroscopists. You might be interested in reading the section of the paper dealing with the calculations. An interesting excerpt is: " In the International Business Machines all the quantities used in the calculations are supplied on cards, their numbers or identification letters appearing as holes punched in certain locations. The machines read the information by brushes which make electrical contacts through the holes as the cards run through the machine." The article goes on to describe the key punch, sorter, collator, reproducer, multiplier and summary tabulator. Sincerely, Roy Bruns Lingran Chen wrote: > Dear Prof. Bruns: > Thank you very much for your message. > What's the subject of the paper > "J. Chem. Phys. 14 35 1946"? ---------------------------------- Subject: CCL:estimate FP operations in Comp Chem Date: Fri, 25 Feb 2000 09:52:10 -0500 From: Steve Williams To: CHEMISTRY@ccl.net I'd like to invite the CCL community to help me make an estimate, somewhat related to the "birth of computational chemistry" thread recently on CCL. How many moles of floating point operations have been devoted to computational chemistry? As an example, a 1 teraflop machine, running for 5 years, nonstop, will have done something on the order of 1E20 floating point operations, or about 1/6000 of a mole. Since teraflop machines are new (all much younger than 5 years), and certainly not devoted exclusively to computational chemistry, I suspect that in the entire history of computational chemistry we have not (total in the world) quite used a mole of operations. I invite anyone who wishes to make their own estimates of total global comp. chem. FP operations, and I'll summarize. I am giving a talk next month and thought this might be an amusing statistic to use. Thanks, Steve ***************************************** Steve Williams F F F Chemistry \ / \ / Appalachian State University Al Al Boone, NC 28608 / \ / \ USA F F F willsd@appstate.edu 828-262-2965 ----------------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 00:42:07 -0600 From: Ernest Chamot To: Computational Chemistry List This discussion has been interesting because, as Dominic Ryan pointed out: >. . . . It depends of course on just >what you call computational chemistry. Use of the term to mean: the ability to describe a chemical or chemical process mathematically (Theoretical Chemistry? Pople's & Ryan's point of view?), vs. actually carrying out the necessary computation (Calculational Chemistry?) The use of computers by chemists (analyzing data, etc.; Computers in Chemistry?) vs. modeling a chemical or chemical process with the computer (Molecular Modeling?). Use of "Computer" in the original, more general sense (a machine that returns a numerical result; Marchesa's point of view?), vs. a more modern meaning (understood to refer to electronic, digital computers?) Etc. IMHO, what makes Computational Chemistry distinct, is that our chemical theories have been implemented in software, and computer hardware has developed that can run that software, to the point that it is practical to routinely APPLY theory to accurately model molecular structure and chemical processes, and to calculate numerical results which were previously only available experimentally. So from that point of view, the "Birth" of Computational Chemistry must be when these theories started_ being converted into software and run on the type of computer hardware that _ultimately_ became fast enough to _routinely_ model chemistry. So I think Lingran's second question comes close to defining the birth: >2. Who wrote the first quantum chemistry program? The only thing I would add, is that since only electronic, digital computers have been developed to be programmable and fast enough to routinely do these calculations, I would say the birth year is the year that someone first coded and ran a quantum chemistry (or other molecular modeling) program on an electronic, digital computer. The worlds first electronic, digital computer, ENIAC (Electronic Numeric Integrating Automatic Computer), was constructed at the University of Pennsylvania in 1945, this sets an early limit for the birth of Computational Chemistry. With this point of view in mind, I have some inside information (albeit second-hand) about the early days, that is relevant. I have a close relationship with one of the programming pioneers at Argonne National Laboratories. Cynthia Chamot (yes, this is my Mother, and I'm quite proud of her) was one of the early programmers hired by Argonne to program the third, all electronic, digital computer ever built, AVIDAC. AVIDAC (Argonne's Version of the Institute's Digital Automatic Computer) was constructed around 1950, only 5 years after ENIAC. (Argonne's second computer, by the way, was named "George.") She recalls working as part of a team with several others (including Ruth Freshour & Gerry Duffy) in the Applied Math Division, to develop code for John Weil in the Chemistry Division, by 1956. She specifically remembers the need for part of the code to find eigenvalues and invert 13x13 matrices with only 512 "words" (not K) of memory to work in! She isn't sure whether this was a QM calculation, but it looks like Computational Chemistry had started at Argonne sometime between 1950 and 1956. Prior to that, the military used computers on the Atomic Bomb project, as Richard Gillian mentioned: >I seem to recall, that Monte Carlo methods invented during the >Atom Bomb project in the 40's may have been the first electronic >computer calculations on condensed matter, although they may not qualify as >chemistry. I remember a facinating talk by W. Wood (Los Alamos) at a computer I know one of the earliest uses was to analyze the probability of one nuclear reaction triggering multiple nuclear reactions, to determine exactly what constituted a critical mass. Is this the 'Monte Carlo" calculation referred to in Gillian's reference? If so, I would consider this a Computational Physics or statistical computation rather than Computational Chemistry. If it really is a Chemistry code, then the birth of Computational Chemistry may be before 1950: as early as 1945. EC --- Ernest Chamot Chamot Laboratories, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 (630)637-1559 echamot@chamotlabs.com http://www.chamotlabs.com/cl ---------------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 09:40:13 +0000 From: Joerg Grunenberg To: Ernest Chamot , CHEMISTRY@ccl.net Ernest Chamot wrote: > > The worlds first electronic, digital computer, ENIAC (Electronic Numeric > Integrating Automatic Computer), was constructed at the University of > Pennsylvania in 1945, this sets an early limit for the birth of > Computational Chemistry. > Dear Ernest Chamot maybe the ENIAC was the first computer in the world. The first computer in europe, Z3 (Zuse 3) was finished by Konrad Zuse in 1941 (Berlin, Germany). J. G. -- Joerg Grunenberg, Org. Chemie, Hagenring 30, 38106 Braunschweig email: Joerg.Grunenberg@tu-bs.de phone: +49 531 391 5252 URL: http://www.tu-bs.de/institute/org-chem/grunenberg/grunenberg.html -------------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 12:05:50 +0100 (MET) From: Harald Svedung To: Ernest Chamot CC: Computational Chemistry List Hi all! Ernest Chamot writes about some trial definitions on some cc-related Terms. Maby it's a little unfortunate that the term Molecular Modeling has become limited to the use of computers as the term says nothing about using any means of numerical descriptions what so ever. Yes, numerical meassures are practical to use, and digital, even electronic, computers are what we often think of in terms of tools, but the spring-and-ball contraption is, allthough a rugh and classical one, a modell of a molecular system and to handel it is therefore to do Molecular Modeling. There is of course Computational Molecular Modeling with the 'Computational' being implicit. ;-) /Harald Harald Svedung (Ph.Lic.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ -------------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 14:15:42 +0000 From: "Rzepa, Henry" To: CHEMISTRY@ccl.net >.. The worlds first electronic, digital computer, ENIAC (Electronic Numeric > Integrating Automatic Computer), was constructed at the University of > Pennsylvania in 1945, this sets an early limit for the birth of > Computational Chemistry. A rather US centric claim. There was certainly a computer built by Turing well before 1945 at Bletchley park, to decode the German Enigma ciphers which probably qualifies. Turing was also associated with Manchester University, that I believe also has a prior claim to ENIAC. No doubt reference to the textbooks (mine are at home and I write this from work) will clarify this issue. Apologies for being slightly off topic! -- Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0)20 7594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ --------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 11:10:56 -0500 From: "David E. Bernholdt" To: CHEMISTRY@ccl.net CC: bernhold@npac.syr.edu I don't want to enter this fray except to say that one must be careful to distinguish betweeen (a) analog and digital computers, and (b) purpose-specific and general programmable computers. Many early computers were hardwired for specific tasks. I think you're free to argue as much about the definition of the earliest computer as you are about what constituted computational chemistry :-) Incidentally, I know that Iowa State U claims that that the Atanasoff-Berry Computer (built 1937-1942) was the first _digital_ computer, predating ENIAC. (http://www.scl.ameslab.gov/ABC/ABC.html) -- David E. Bernholdt | Email: bernhold@npac.syr.edu Northeast Parallel Architectures Center | Phone: +1 315 443 3857 111 College Place, Syracuse University | Fax: +1 315 443 1973 Syracuse, NY 13244-4100 | URL: http://www.npac.syr.edu ---------------------- Subject: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 17:05:35 +0000 From: Tom Hawkins To: CHEMISTRY@ccl.net David E. Bernholdt [bernhold@npac.syr.edu] said: >I don't want to enter this fray except to say that one must be careful >to distinguish betweeen (a) analog and digital computers, and (b) >purpose-specific and general programmable computers. Many early >computers were hardwired for specific tasks. Manchester celebrated the 50th anniversary of the first digital stored program computer (the 'Baby') in 1998: http://www.computer50.org/ Among the celebrations was a competition to write a program for the first machine - see details on http://www.cs.man.ac.uk/prog98/ where John Sargeant (ex- competition coordinator) says: "In my view, "stored-program computer" (i.e. "computer-with-software") is a tautology, given the modern usage of the word "computer". It's difficult to imagine running a competition like this for any of the "computers" which existed before the Baby. And we've seen that the store was (just) big enough to make interesting programs possible. So if anybody else claims to have The World's First Computer, ask them for details of their programming competition." 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 -------------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 09:08:26 -0800 From: Lingran Chen Organization: MDL Information Systems, Inc. To: CHEMISTRY@ccl.net If you are interested in the History of Computer, you may check the following web site. http://ox.compsoc.net/~swhite/timeline.html However, please be warned that some dates may not be absolutely correct! -Lingran David E. Bernholdt wrote: > > I don't want to enter this fray except to say that one must be careful > to distinguish betweeen (a) analog and digital computers, and (b) > purpose-specific and general programmable computers. Many early > computers were hardwired for specific tasks. I think you're free to > argue as much about the definition of the earliest computer as you are > about what constituted computational chemistry :-) > > Incidentally, I know that Iowa State U claims that that the > Atanasoff-Berry Computer (built 1937-1942) was the first _digital_ > computer, predating ENIAC. (http://www.scl.ameslab.gov/ABC/ABC.html) > > -- > David E. Bernholdt | Email: bernhold@npac.syr.edu > Northeast Parallel Architectures Center | Phone: +1 315 443 3857 > 111 College Place, Syracuse University | Fax: +1 315 443 1973 > Syracuse, NY 13244-4100 | URL: http://www.npac.syr.edu ----------------------- Subject: CCL:The "birth year" of computational chemistry Date: Mon, 28 Feb 2000 12:01:27 -0600 (CST) From: TJ ODonnell To: chemistry@ccl.net CC: tjo@acm.org Perhaps we should distinguish between analog, digital and human computers, as well. Some of the first applications of quantum theory to chemisty (to molecules as opposed to atoms) were carried out by Mulliken. I'm not sure if I have it right, but the story goes that Mulliken's father (a mathematician?) actually performed the computations using pencil and paper. And it's certainly true that people have been thinking of computational chemistry for a long time. Here are two favorite quotes of mine from the 19th century. "We are perhaps not far removed from the time when we shall be able to submit the bulk of chemical phenomena to calculation." - Joseph Louis Gay-Lussac, Memoires de la Societe d'Arcueil 2:207 (1808) "All of chemistry, and with it crystallography, would become a branch of mathematical analysis which, like astronomy, taking its constants from observation, would enable us to predict the character of any new compound and possibly the source from which its formation might be anticipated." - Charles Babbage, 1838, quoted in Faster than Thought, B. V. Bowden, ed., Sir Isaac Pitman & Sons, Ltd., London, 1953, p. 12. Two more quotes are at: http://www.eecs.uic.edu/~tj/quotes.html#computational_chemistry TJ O'Donnell tjo@acm.org ------------------------ Subject: CCL:The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 16:26:08 -0500 From: "Luke A. Burke" To: Ernest Chamot , CHEMISTRY@ccl.net Ernest Chamot wrote: > > This discussion has been interesting because, as Dominic Ryan pointed out: > > >. . . . It depends of course on just > >what you call computational chemistry. > > Use of the term to mean: the ability to describe a chemical or chemical > process mathematically (Theoretical Chemistry? Pople's & Ryan's point of > view?), vs. actually carrying out the necessary computation (Calculational >... Yes, very much so, but I think there was a definite point at which Quantum Chemistry broke off from Quantum Mechanics. Almost all of us quantum chemists start our calculations with not just RHF or UHF but the LCAO-MO method. This is in the domain of linear algebra whereas much of what went before was differential equations. Linear algebra solutions are the stuff of computer calculations and they were just right for the vacuum tube computers as they are now for chips. These linear combinations were probably what Ernest Chamot's mother was programming. The two people who, independently, are responsible for the LCAO-MO method being put on a firm theoretical foundation are C.C.J.Roothaan (Rev.Mod.Phys.23,69,1951), G.G.Hall (Proc. Roy. Soc. A205, 541, 1951). When we were publishing in the 1970's we were still calling it the 'Roothaan-Hall' LCAO-MO method. and BTW for my younger American colleagues: it is not pronounced "Ruth-Ann". Luke -- Luke A. Burke Professor and Chair, Department of Chemistry Rutgers University, Camden, NJ08102, USA tel: 609-225-6158/6142;fax:-6506 --------------------- Subject: Re: CCL:The "birth-year" of computational chemistry? Date: Wed, 01 Mar 2000 15:50:25 -0300 From: Roy Edward Bruns To: Lingran Chen Dear Dr. Chen, No, the authors of the paper I mentioned did not state specifically what computer they used but they do describe IBM computing equipment. They also make a reference to a book by W. J. Eckert, Punched card methods in Scientific computation (Thomas J. Watson Astronomical Computing Bureau, Columbia University, New York, 1940). I look forward to receiving your summary. Best wishes, Roy Bruns Lingran Chen wrote: > Dear Prof. Bruns: > Thank you again for your message. That's very interesting. > > As you know, the first general-purpose computer - > ENIAC (Electronic Numerical Integrator and Computer) > was invented in 1946. > Did that article mention which computer they were using? > Kind regards, > -Lingran > > Roy Edward Bruns wrote: >> >>Dear Dr. Chen, >> The article I referred to describes the calculation of line strengths and >>positions in the rotational spectra of asymmetric rotors. The authors are >>well-respected spectroscopists. You might be interested in reading the section of >>the paper dealing with the calculations. An interesting excerpt is: >> >>" In the International Business Machines all the quantities used in the calculations >>are supplied on cards, their numbers or identification letters appearing as holes >>punched in certain locations. The machines read the information by brushes which >>make electrical contacts through the holes as the cards run through the machine." >> >>The article goes on to describe the key punch, sorter, collator, reproducer, >>multiplier and summary tabulator. >> >> Sincerely, >> Roy Bruns >> >> Lingran Chen wrote: >> >>> Dear Prof. Bruns: >>> Thank you very much for your message. >>> What's the subject of the paper >>> "J. Chem. Phys. 14 35 1946"? ------------------------------ End ---------------------------------- From chemistry-request@server.ccl.net Sat Mar 18 18:10:18 2000 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA24338 for ; Sat, 18 Mar 2000 18:10:18 -0500 Received: from mail.chem.tamu.edu ([165.91.176.197]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Sat, 18 Mar 2000 17:18:43 -0600 Sender: fan@mail.chem.tamu.edu (Huajun Fan) Message-ID: <38D40C54.5E13D228@mail.chem.tamu.edu> Date: Sat, 18 Mar 2000 17:08:04 -0600 From: Huajun Fan X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: chkmove error Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear CCLer: Does anybody know why GaussView compiled with G98 A.7 cannot read checkpoint file calculated with G98 A.6? Is there anyway I can make GaussView A.7 to read A.6? Thanks. huajun