From chemistry-request@server.ccl.net Wed Mar 1 12:09:53 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA04912 for ; Wed, 1 Mar 2000 12:09:53 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JMINTE70OS001ULZ@trentu.ca> for chemistry@ccl.net; Wed, 1 Mar 2000 12:08:49 EST Date: Wed, 01 Mar 2000 12:12:34 -0500 From: elewars Subject: SEMIEMPIRICAL REVIEWS SUMMARY To: chemistry@ccl.net Message-id: <38BD4F82.4CAD4C@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Accept-Language: en Wed, 2000 March 1 Here is the summary of the answers I received to my question about recent reviews of semiempirical methods. Thanks very much to all who responded. EL ===== The Question Friday Feb 25 Hello, If anyone knows of a *recent* (1995 or later) review of semiempirical methods, including or devoted to AM1 and PM3, I would appreciate receiving the reference. (I looked in the CCL archives first; no luck). Thanks very much, EL ====== The Responses (#1--#8) #1 One of the books which accompanies Spartan has a discussion of semi-empirical methods and a significant amount of data comparing them to other methods. Unfortunately, I do not think this book is readily available. Here is the reference anyway: @Book{Hehre1998, author = {Hehre, Warren J. and Yu, Jianguo and Klunzinger, Philip E. and Lou, Liang}, title = {A Brief Guide to Molecular Mechanics and Quantum Chemical Calculations}, publisher = {Wavefunction Inc.}, year = 1998, annote = {accompanied Spartan program - good overview, ISBN 1-890661-05-8} Good luck - ned Ned C. Haubein Graduate Student Dept. of Chemical Engineering Northwestern University 2145 Sheridan Rd / Rm E136 Evanston, IL 60208-3120 Phone: 847-467-1402 Fax: 847-491-3728 Email: n-haubein@nwu.edu = #2 Did you consult the "Encyclopedia of Computational Chemistry"? There are several articles about semiempirical topics including one devoted to PM3 and one about AM1. Good luck, Matthias --------------------------------------------------------------------------- Dr. Matthias Hofmann Anorganisch-Chemisches Institut Ruprecht-Karls Universität Heidelberg Tel.: (INT+) 6221 54-8451 In Neuenheimer Feld 270 Fax.: (INT+) 6221 54-8439 D-69120 Heidelberg Germany e-mail: matthias.hofmann@urz.uni-heidelberg.de ------------------------------------------------------------------------- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ =========== #3 Damien Laage To: elewars Hello, Could you please send me a copy of the answers you get? Thank you very much, D. Laage ========= #4 Hi, try: M.C. Zerner, Semiempirical molecular orbital methods, i.e. chapter 8 in K.B. Lipkowitz, D.B. Boyd, Reviews in computational chemistry II (VCH, NY, 1994, p. 313) Serge _________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 011/268315 fax : 011/268301 email : sergiusz.kwasniewski@luc.ac.be _________________________________________________ ========== #5 Could you, please, summarize answers? Best regards, Mike mailto:mike@mnc.md =========== #6 From: David Young To: elewars Try the Encylopedia of Computational Chemistry, John Wiley & Sons (1998). Dave Young youngd2@mail.auburn.edu ------------------------------------------------------------------------ Live long and maintain marketable job skills. ------------------------------------------------------------------------ ============= #7 Dear E. Lewars, I am sorry that I don't have a suggested reference at the moment, but I would be very interested in knowning about these references as well. Would you please forward suggestions to me? I have been using MOPAC/PM3 and at a recent meeting someone blasted me telling me how bad PM3 was for hydrogen bonding and asked my why I was bothering to use it. I am planning on looking into this myself to get an idea on how bad/good it is - from other reading I have had the impression that PM3 was one of the best semi-empirical parameters sets to use for energy values. I will email you any reviews that I find related to this as well. Thanks very much, Bob Latour Robert A. Latour Jr., Ph.D. Associate Professor of Bioengineering and Materials Science & Engineering 501 Rhodes Research Center Clemson University, Clemson, SC 29634 robert.latour@ces.clemson.edu tel: (864) 656 -5552 / fax: (864) 656-4466 ============ #8 Hello E. Lewars, Here is an article of your interest, ''Some difficulties encountered with AM1 and PM3 calculations.'' Tetrahedron, 54 (1998) 12841-12852 Gloria Dr. Gloria Ines Cardenas-Jiron ============================== Departamento de Quimica de los Materiales, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, Casilla 40 Correo 33, Santiago, CHILE. Fax: (56-2) 681.2108 Phone: (56-2) 681.2575 ==============