From trunec@elanor.sci.muni.cz Sat Apr 27 08:49:17 1996 Received: from aragorn.ics.muni.cz for trunec@elanor.sci.muni.cz by www.ccl.net (8.7.1/950822.1) id IAA18377; Sat, 27 Apr 1996 08:09:57 -0400 (EDT) Received: from elanor.sci.muni.cz by aragorn.ics.muni.cz with SMTP id AA24540 (5.67a8/IDA-1.4.4 for ); Sat, 27 Apr 1996 14:09:22 +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 OAA25128 for ; Sat, 27 Apr 1996 14:09:38 +0200 (MET DST) From: "David Trunec" Date: Sat, 27 Apr 96 14:11:11 CST Message-Id: <286.trunec@elanor.sci.muni.cz_POPMail/PC_3.2.2> X-Popmail-Charset: English To: chemistry@www.ccl.net Subject: Summary: good books on ab initio methods and quantum chemistry Here is my question. >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 ? Here are the responses. ------------------------------------------------------------------------------- From: Lipkowitz I have been co-editing a book series called Reviews in Computational Chemistry. This series has tutorial-like introductions to various topics in computational chemistry including quantum chemistry. The book series is published by VCH Publishing company. I will send you more information via snail mail. Kenny ------------------------------------------------------------------------------- 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 =============================================================================== ------------------------------------------------------------------------------ You could try Modelling Molecular Structures published by John Wiley & Sons, 1995. It's a great book. I wrote it. Good luck in your search. Alan Hinchliffe ----------------------------- Dr Alan Hinchliffe Reader in Chemistry UMIST Sackville St MANCHESTER M60 1QD Tel +44 (0) 0161 200 4531 Fax +44 (0) 0161 228 7040 ----------------------------- ----------------------------------------------------------------------------- Dear David, a very good book on quantum chemistry where you can learn things >from scratch is P.W.Atkins, Molecular Quantum Mechanics, Oxford University Press. Regards Daniel Dr. Daniel Hoffmann, Freie Universitaet Berlin, Institut fuer Kristallographie Takustrasse 6, D-14195 Berlin, Germany INTERNET hoffmann@Chemie.FU-Berlin.DE PHONE +49 (0) 30 838-4627 WWW http://www.chemie.fu-berlin.de/~hoffmann/ FAX +49 (0) 30 838-3464 ------------------------------------------------------------------------------- From: paul@tammy.harvard.edu (Paul Lyne) Hi The best book that I have found on the subject is called Modern Quantum Chemistry by Szabo & Ostlund. Paul ------------------------------------------------------------------------------ An excellent book on Gaussian methods with a balanced treatment of theory, program use and results is "Ab initio molecular theory" by Warren J.Hehre et al, Wiley (1986). The "et al" includes Pople who was the leader in developing useful Gaussian programs. Also the standard quantum chemistry book which covers Gaussian briefly in relation to other methods is "Quantum Chemistry" by Ira N.Levine (4th edn, Prentice-Hall 1991). John-M. Sichel Dept. de chimie et biochimie Universite de Moncton Moncton NB, Canada E1A 3E9 E-mail: SICHELJ@UMONCTON.CA ------------------------------------------------------------------------------ From: Alexander Hofmann Hi, my favourite textbook on quantum chemistry is Autor : Szabo, Attila Ostlund, Neil S. Titel : Modern quantum chemistry Kollationsvermerk: XIV, 466 S. ISBN/ISSN : ISBN 0-07-062739-8. There are several others like the 2 volume work of Kutzelnigg, but I think that Szabo's book is one of the very best in this topic, especially if you want to learn something about the power of the methods used by quantum chemical packages. Perhaps I should mention, that there are only ab initio based methods in it (e.g. HF, MPx, CI, CC, ...). alex ----------------------------------------------------------------------------- Hi... You can also try the Book by Tim Clarke on " Introduction to COmputational chem", and the other book by Warren Hehre,Pople, Schleyer...( Title: Ab intio mo theory) Regards M.G. Govender Centre for Theoretical, Computational Chemistry and Vibrational Spectrscopy. Dept of Chemistry & Applied Chemistry University of Natal Private Bag x10 Dalbridge Durban South Africa Phone: +27 - 31 - 2601102 email : govendem@che.und.ac.za govendem@lourie.und.ac.za govendem@hoopoe.und.ac.za ______________________________________________________________________ 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 w.huang@unsw.edu.au Sat Apr 27 19:49:23 1996 Received: from acsusun.acsu.unsw.edu.au for w.huang@unsw.edu.au by www.ccl.net (8.7.1/950822.1) id TAA21456; Sat, 27 Apr 1996 19:47:52 -0400 (EDT) Received: from ([149.171.156.132]) by acsusun.acsu.unsw.edu.au (8.6.9/8.6.9.NET-BJB) with SMTP id KAA25035 for ; Sun, 28 Apr 1996 10:48:03 +1000 Message-ID: <3183A1F9.41C4@unsw.edu.au> Date: Sun, 28 Apr 1996 09:51:05 -0700 From: "Dr W. Huang" Organization: Uni of NSW X-Mailer: Mozilla 2.0 (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Polar 2.3 for Windows: voltammogram simulator and data analysis Content-Type: multipart/mixed; boundary="------------1132401F6C03" This is a multi-part message in MIME format. --------------1132401F6C03 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I placed POLAR in Comp.Chem.Archives. It is available as: ftp://www.ccl.net/pub/chemistry/software/MS-WINDOWS/polarography or gopher://gopher.ccl.net:73/11/software/MS-WINDOWS/polarography -- ******************************************************************* * Dr. Weiguang Huang, Dept. of Analytical Chemistry, * * University of New South Wales, Sydney, NSW 2052, Australia * * phone: (61 2) 385 4643, fax: (61 2) 385 6141 * * mailto:w.huang@unsw.edu.au * * http://acsusun.acsu.unsw.edu.au/~s9300078/ * * Author of 60 papers, 5 software, 20 reviews of my software * *--------------------------------------------------------------- * * SymbMath 3.3.2: Symbolic Math software with learning * * http://acsusun.acsu.unsw.edu.au/~s9300078/symbmath.html * *--------------------------------------------------------------- * * Polar 2.3 for Windows: Voltammogram Simulator and Data Analysis * * http://acsusun.acsu.unsw.edu.au/~s9300078/polar.html * ******************************************************************* --------------1132401F6C03 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="POLAR.TXT" Polar 2.3 for Windows: voltammogram simulator and data analysis Dr Weiguang HUANG, B. Hibbert School of Chemistry, University of New South Walse, Sydney, NSW 2052, Australia Phone: (61 2) 385 4643, Fax: (61 2) 3856141 After Jult 1996, Phone: (61 2) 9385 4643, Fax: (61 2) 93856141 Email: w.huang@unsw.edu.au http://acsusun.acsu.unsw.edu.au/~s9300078 The program simulates 8 types of voltammograms with charge current and random noise in 12 mechanisms at planar, spherical and cylindrical electrodes (i.e. DC, normal pulse, pseudo-derivative normal pulse, differential pulse, linear sweep, cyclic normal pulse, cyclic pseudo- derivative normal pulse, cyclic differential pulse, and cyclic linear sweep voltammograms). Its data analysis include detecting peak area, current and potential, doing semi-derivative, derivative, intergral. The shape of normal pulse polarogram is equivalent to DC polarogram while the shape of pseudo-derivative normal pulse polarogram is similar to differential pulse polarogram. But there is effect of the DC term on differential pulse voltammogram. The user can select polarography (voltammetry) methods (e.g. cyclic differential pulse, or cyclic linear sweep voltammetry), electrode geometry (planar, spherical or cylindrical electrode), and input the number of species and individual species' parameters such as the rate constant, charge transfer coeffiecient, number of electron, concentration, diffusion coeffiecient, and standard potential. The user also can enter the sweep range, potential step, potential scan rate, pulse time, drop time, area of electrode, pulse amplitude, noise and baseline. The progrom can overlap voltammograms. It also outputs the number of peaks, the peak current and potential, and cuurent-potential data, which can be imported into other program (e.g. Lotus 123). User can copy-and-paste the voltammogram into his document. It has been successfully applied to fit experimental polarograms (voltammograms) of In(III), Cd(II), Pb(II), Tl(I), Cr(III), Zn(II), and binuclear copper complex in aqueous and non-aqueous media at mercury, solid metal and non-metal electrodes (specifically the dropping mercury, hanging mercury drop, gold, platinum and glassy carbon electrodes) by various electrochemical techniques (differential pulse, sqware wave, and pseudo-derivative normal pulse polargraphies) [1-6]. It runs on IBM PC under MS-DOS and Windows, available from the author (demo version is available by ftp://ftp.chem.unsw.edu.au/huang/polar23a.zip). REFERENCES [1] W. Huang, T. Henderson, A.M. Bond and K.B. Oldham, Curve fitting to resolve overlapping voltammetric peaks: model and examples, Anal. Chim. Acta, 1995, 304, 1-15. [2] W. Huang, Resolution in polarography and voltammetry: New theoretical and experimental aspects, Ph.D. thesis, Deakin University, Geelong, Australia, 1990, p 1-305. [3] A. Bond, W. Huang and K. Oldham, Studies of overlapping peaks in pulse polarography: resolution on reversible electrode processes, Proc. of 7th Australian Electrochem. Conf., Uni. of New South Walses, Sydney, Australia, 1988, p 383. [4] A. Bond, W. Huang, T. Henderson and K. Oldham, Classification of Methods for Resolving Overlapping Signals, Proc. of Chinese Chemistry Symposium, La Trobe Uni., Melbourne, Australia, 1990, p 8-9. [5] W. Huang, B. Hibbert and A. Bond, Evaluation of resolution of polaro- graphic peaks, Proc. of 9th Australian Electrochem. Conf., Uni. of Wollongong, Wollongong, Australia, 1994, p 75.1-75.3. [6] W. Huang and B. Hibbert, Computers & Chem., 1995. --------------1132401F6C03-- From owner-chemistry@ccl.net Sat Apr 27 20:49:23 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id UAA21624; Sat, 27 Apr 1996 20:26:38 -0400 (EDT) Received: from sam for center@sam.chem.tsinghua.edu.cn by bedrock.ccl.net (8.7.1/950822.1) id UAA17713; Sat, 27 Apr 1996 20:26:22 -0400 (EDT) Received: by sam (5.x/SMI-SVR4) id AA02343; Sun, 28 Apr 1996 08:18:51 +0900 Date: Sun, 28 Apr 1996 08:18:51 +0900 From: center@sam.chem.tsinghua.edu.cn (analysis center office) Message-Id: <9604272318.AA02343@sam> To: chemistry@ccl.net Subject: hello X-Sun-Charset: US-ASCII Dear, I am secretary of Analysis Center office, the center is belong to the Department of Chemistry of Tsinghua University in Beijing. I need your a free report or list. thank you