From trunec@elanor.sci.muni.cz Sun Apr 14 11:46:36 1996 Received: from aragorn.ics.muni.cz for trunec@elanor.sci.muni.cz by www.ccl.net (8.7.1/950822.1) id LAA28070; Sun, 14 Apr 1996 11:07:11 -0400 (EDT) Received: from elanor.sci.muni.cz by aragorn.ics.muni.cz with SMTP id AA23640 (5.67a8/IDA-1.4.4 for ); Sun, 14 Apr 1996 17:07:06 +0200 Received: from [147.251.76.16] (casiopeia.physics.muni.cz [147.251.76.16]) by elanor.sci.muni.cz (8.7.5/8.7.1) with SMTP id RAA04250 for ; Sun, 14 Apr 1996 17:07:28 +0200 (MET DST) From: "David Trunec" Date: Sun, 14 Apr 96 17:08:41 CST Message-Id: <841.trunec@elanor.sci.muni.cz_POPMail/PC_3.2.2> X-Popmail-Charset: English To: chemistry@www.ccl.net Subject: books on quantum chemistry Dear CCL'ers, I would like to know more about the methods used by Gaussian 94. I have read the book Exploring Chemistry with ... , A Guide to Using Gaussian from J. Foresman and A. Frisch and the manual to Gaussian 94, but I need more information. Could you, please, recommend me some good books about this subject and quantum chemistry ? Thanks, David Dr. David Trunec Dep. of Physical Electronics Faculty of Science Masaryk University Kotlarska 2 611 37 Brno Czech Republic E-mail trunec@sci.muni.cz Fax: +42-5-41211214 Tel: +42-5-41129430 From craig@occam.gh.wits.ac.za Sun Apr 14 12:46:36 1996 Received: from occam.gh.wits.ac.za for craig@occam.gh.wits.ac.za by www.ccl.net (8.7.1/950822.1) id LAA28253; Sun, 14 Apr 1996 11:47:46 -0400 (EDT) Received: (from craig@localhost) by occam.gh.wits.ac.za (8.6.12/8.6.9) id RAA00524; Sun, 14 Apr 1996 17:48:12 +0200 Date: Sun, 14 Apr 1996 17:48:12 +0200 (GMT+0200) From: Craig Taverner X-Sender: craig@occam.gh.wits.ac.za To: Konrad HINSEN cc: h.rzepa@ic.ac.uk, chemistry@www.ccl.net Subject: Re: CCL:Java and other WWW developments In-Reply-To: <199604131516.LAA28266@cyclone.ERE.UMontreal.CA> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 13 Apr 1996, Konrad HINSEN wrote: > I don't quite see why such a level of interoperability should suddenly > become possible. If vendors had wanted this to happen, it could have > happened long ago. It is mainly marketing strategy, not technical > problems, that has brought us incompatibilities. I agree to some extent. It seems to me that what has happened here is that business and chemistry (and anyone else with a sudden interest) didn't go out to try and develope these new interoperability features, and could have done so a while ago if they had wanted to. Instead the WWW/HTML/CGI/Java developements were developed for other reasons entirely (mostly global information systems), and now that everyone has suddenly realised that the technology makes it remarkably easy for very small-time developers to start doing powerful interoperability networking that the big-boys didn't want to do, the major players may be forced to follow the trend just to make sure that they don't suddenly loose half their market. > Probably because they see it as the only way to break Microsoft's > monopoly on conventional operating systems and office software. Again > marketing strategy. Not that I oppose it, but it should be clear what > the real motivations are. If the goal was to create an open GUI/API > for interoperable small applications, then from a purely technical > point of view a Web browser is far from optimal. I think that many of the comments that have been made with regard to this subject by a variety of people have been valid. One problem, a failing of which I am also guilty, is that we, as chemists, are not really in a position to try and modify the real direction that this new technology is going. I also agree that we may not yet be in a position to make the most of it, but do believe that the work that is being done by several chemists and chemical software manufacturers is not at all a waste, and will certainly contribute to what is finially perduced when things settle down. > Let's stress "community" and "search". The more typical scenario in > the computer business is that the first system/format/whatever on the > market that is good enough becomes a de-facto standard, even if its > limitations are already predictable. This has brought us the > dominance of Fortran, the IBM PC architecture, Windows, PDB as a > general chemical file format, and other "standards" that now force > many developers to waste countless hours with outdated technology. We are definitely being forced to follow trends set by others. However, how we deal with this is a complicated concern in my opinion. Since those that are the first to get something working are also the ones to set the standards (with the exception of the very powerful, like microsoft, who have the leverage to break some standards, unfortunately not usually for our better) we really should be careful how we find a good balance between rushing in a setting wrong standards, and consulting too long and ending up having someone else set the chemical standards for us. We do have to be quick about it, but somehow make sure we don't stuff it up. > fact, Java might have set a new record by being the first system > widely hailed as the next standard before it was even available to the > general public! Even now there is very little practical experience > with non-trivial Java applications. Java is going to have to prove itself. Right now everyone is going made about possibilities, but when you look at what Java is capable of with graphics and chemical applications, the enthusiasm is justified. I expect, however, that many are going to get there finger burned on this one before Java finally finds a strong place in chemistry. > decision about standards, instead of a rushed agreement on something > that might turn out to be the next stumbling block to progress. This whole discussion is clearly something that the chemical community needs to (and apparently wants to) discuss in detail. Since it is not what is usually discussed in the CCL list, I wonder whether we should consider having an alternative list service to discuss this topic itself. Cheer, Craig "Imagine if every Thursday your shoes exploded if you tied them the usual way. This happens to us all the time with computers, and nobody thinks of complaining." -- Jeff Raskin, interviewed in Doctor Dobb's Journal Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa tel: +27-11-716-2290 fax: +27-11-716-3826 email: craig@hobbes.gh.wits.ac.za www: http://www.gh.wits.ac.za/craig From hinsenk@ERE.UMontreal.CA Sun Apr 14 13:46:36 1996 Received: from harfang.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.7.1/950822.1) id NAA28937; Sun, 14 Apr 1996 13:20:55 -0400 (EDT) Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by harfang.CC.UMontreal.CA with ESMTP id NAA07480 (8.6.11/IDA-1.6); Sun, 14 Apr 1996 13:18:54 -0400 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id NAA23776; Sun, 14 Apr 1996 13:18:53 -0400 Received: by cyclone.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id NAA06294; Sun, 14 Apr 1996 13:18:52 -0400 Date: Sun, 14 Apr 1996 13:18:52 -0400 Message-Id: <199604141718.NAA06294@cyclone.ERE.UMontreal.CA> To: craig@hobbes.gh.wits.ac.za CC: h.rzepa@ic.ac.uk, chemistry@www.ccl.net In-reply-to: (message from Craig Taverner on Sun, 14 Apr 1996 17:48:12 +0200 (GMT+0200)) Subject: Re: CCL:Java and other WWW developments From: hinsenk@ERE.UMontreal.CA (Konrad HINSEN) > > Let's stress "community" and "search". The more typical scenario in > > the computer business is that the first system/format/whatever on the > > market that is good enough becomes a de-facto standard, even if its > > limitations are already predictable. This has brought us the > > dominance of Fortran, the IBM PC architecture, Windows, PDB as a > > general chemical file format, and other "standards" that now force > > many developers to waste countless hours with outdated technology. > > We are definitely being forced to follow trends set by others. However, No, we choose to follow these trends because that is the way of least immediate effort. And computational scientists do sometimes deviate from mass-market trends when these are unsuitable; for example, most of us use Unix machines instead of Windows-boxes for computational work. For reasons of economy we will have to base our efforts on fundamental technology developed elsewhere, but when it comes to our specific needs (including e.g. chemistry-related Web applets), we can very well choose not to follow the mass-market trends. > Java is going to have to prove itself. Right now everyone is going made > about possibilities, but when you look at what Java is capable of with > graphics and chemical applications, the enthusiasm is justified. I Enthusiasm about the possibilities, yes. But that's something else than talking about a "new standard" and unavoidable developments that we just have to follow. One of the problems with Java is, for example, that is not really free. To make the most of Java applets (or even just classes), it would be necessary to be able to integrate them with other code, which is not necessarily Web-related. But this requires licensing the rather expensive byte-code interpreter from Sun, which is a prohibitive cost for small developers, including academic groups. A real standard for computational science should be fully available to everyone at an acceptable, preferably zero, cost. > This whole discussion is clearly something that the chemical community > needs to (and apparently wants to) discuss in detail. Since it is not > what is usually discussed in the CCL list, I wonder whether we should > consider having an alternative list service to discuss this topic itself. I don't care much. 90% of what is posted to CCL doesn't interest me, but I have learned to ignore and discard that quickly. I'd rather have such discussions here than join yet another mailing list. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. Centre-Ville | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From elewars@alchemy.chem.utoronto.ca Sun Apr 14 16:46:38 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.1/950822.1) id PAA29759; Sun, 14 Apr 1996 15:58:06 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id PAA19422 for chemistry@www.ccl.net; Sun, 14 Apr 1996 15:58:04 -0400 (EDT) Date: Sun, 14 Apr 1996 15:58:04 -0400 (EDT) From: "E. Lewars" Message-Id: <199604141958.PAA19422@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: BOOKS ON QUANTUM CHEM 1996 April 14 This is a response to the the request from David Trunec for suggestions for books that explain quantum chemistry and how Gaussian 94 works. The details of the Gaussian codes are probably best learnt, by someone who is _already_ deep into quantum chemistry and programming, from the _User's Guide_, the _Programmer's Reference_, the source code, and the publications of Pople et al and references in these publications. On a more accessible niveau, pedagogically, there are some very useful books: 1 "Quantum Chemistry", by Ira N. Levine, 4th ed., Prentice Hall, 1991. Very good introduction to QC, with problems (some answered). Chapters 15 and, especially, 16 and 17 give a nice, brief overview of current computational chemistry (a new edition may be out in a year or so). 2 "Approximate Molecular Orbital Theory" by Pople and Beveridge, 1970. Probably out of print, but still useful for its succinct treatment of the Hartree-Fock SCF method. 3 [I know you've read this one, David] "Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian", J. B. Foresman, A. Frisch; Gaussian Inc., Carnegie Office Park, Building 6, Pittsburgh, PA 15106 (1993); (412) 279-6700. ca. $40. Although this book is oriented toward Gaussian 92, it has information that would be useful to beginners using any kind of quantum mechanical molecular structure program. MMX and semiempirical methods are mentioned only in passing, and Z-matrices are used throughout, although this kind of input is getting a bit oldfashioned. 2. "A Handbook of Computational Chemistry", Tim Clark; Wiley (1985). A nice feature of this book is that it deals with MMX, semiemp. and ab initio. As expected for a book 11 years old, there is much discussion on how to write Z-matrices and only passing reference to the use of interactive molecule-building programs to create input. 5. "Ab Initio Molecular Orbital Theory", W. J. Hehre, L. Radom, P. v.R. Schleyer, J. A. Pople; Wiley (1986). Still the bible of ab initio computations., although theory is only outlined. 6. There are a series of very useful books on _using_ computational chemistry, published by: Wavefunction Inc., (18401 Von Karman, Suite 210, CA 92715, USA); FAX (714)955-2118); sales@wavefun.com They are interested in promoting the teaching of computational chemistry, and have produced books oriented toward their SPARTAN program, which is a nice integrated MM-semiempirical-ab initio package. =============================================================================== elewars@trentu.ca E. Lewars FAX (705)748-1625 Chemistry Dept Trent University Peterborough, Ontario Canada K9J 7B8 ===============================================================================