From chemistry-request@ccl.net Thu Apr 8 12:35:21 2004 Received: from web20904.mail.yahoo.com (web20904.mail.yahoo.com [216.136.226.226]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i38HZKjR026569 for ; Thu, 8 Apr 2004 12:35:21 -0500 Message-ID: <20040408173530.46763.qmail{at}web20904.mail.yahoo.com> Received: from [128.227.192.230] by web20904.mail.yahoo.com via HTTP; Thu, 08 Apr 2004 10:35:30 PDT Date: Thu, 8 Apr 2004 10:35:30 -0700 (PDT) From: Anatoli Korkin Subject: SUMMARY: ab initio vs DFT vs semi-empirical methods To: chemistry{at}ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii > Dear Colleagues, > > I will appreciate if you send me reference(s) of > your, or someone else's paper or review, where > computed properties (desirably many) calculated > with different methods are tabulated for comparison > of the performance of the higher level ab initio > approaches (e.g. CC, MP4, and/or CI) vs DFT and/or > semi-empirical methods. > > I will send a summary to the list, if there is interest. > > Thank you very much for your help and consideration. Dear Colleagues and Friends, Thank you very much for your help with references and copies of the papers and also for an opportunity to have some follow up chat with a few friends. We all move around and dive and surface once in a while :-) Please, find below a summary of the answers that I received, so far. Following the advice from Jan Labanowski, I also encovered a few references in QCLD, which is very useful data base for computational chemists (I am not selling it! :-) Here they are: Theochem, 505 (2000) 289; Theochem, 491 (1999) 103; CPL, 296 (1998) 8; JACS, 118 (1996) 7689; J. Comp. Chem., 14 (1993) 895; Theochem 86 (1992) 315 Another matter: if you are interested in materials related to microelectronics and in case you missed it, please, check the web site of our Nano & Giga forum in Krakow at http://asdn.net/ngcm2004/ We have modeling and software design sections at the meeting. The deadline for abstracts submission is April 15th. Best regards, Anatoli Korkin ======== ANSWERS: ======== If you are interested in a careful comparison of experimental data with results generated by a wide range of methods and basis sets, I encourage you to use the superb NIST Website on benchmarks. The URL is http://srdata.nist.gov/cccbdb/ Wayne E. Steinmetz Coordinator of Molecular Biology Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-707-7726 Email: wsteinmetz{at}pomona.edu WWW: pages.pomona.edu/~wsteinmetz --------------- Hi Anatoli, The following recent paper compares the accuracy of various semiempirical methods with DFT of over 1,000 compounds. Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, James J. P. Stewart, J Mol Model (2004) 10:6-12 Regards, David Gallagher ---------- Dr. Korkin - I've done some comparisons and evaluations of methodologies for describing strong hydrogen-bonded complexes. The first reference cited below is an extensive comparison of various DFT approaches with ab initio methodologies up to MP2/6-311++G(d,p). The second reference is a review that covers ab initio, DFT, and semiempirical approaches. This is less detailed but covers more conceptual ground. The references are as follows: A. T. Pudzianowski, "A Sytematic Appraisal of Density Functional Methodologies for Hydrogen Bonding in Binary Ionic Complexes," J. Phys. Chem. 100(12), 4781-4789 (1996); A. T. Pudzianowski, "Current computational approaches to the strong hydrogen bond," Recent Res. Devel. in Physical Chem. 1, 81-97 (1997). I have reprints of both. Andrew Pudzianowski ------------- Dear Anatoli, there is a recent paper of J.J.P. Stewart: "Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation" J.Mol.Model. 2004, 10(1), 6-12. Regards, Anselm Horn ----------- I'm sorry; I've forgotten to attach the article: J. Phys. Chem A, 2003, 107, 11445 (K. Houk et al) Albena BULGARIA SHUMEN, 9700 UNIVERSITY OF SHUMEN DEPARTMENT OF NATURAL SCIENCES a.patleeva{at}shu-bg.net -------------------------- Calculations of electric properties, of molecules and clusters, are a good test for the performance of DFT functionals. Hope these three will be of help. Regards, D X AK: DX = Demetrios Xenides. Copies of papers received: J. Chem. Phys, 115 (2001) 7957 J. Phys. Chem. A (in press) Phys. Chem. Chem. Phys. 5 (2003) 1992 ------------ Dear colleague, I would advice to take a look at the chapter 8 (pages 233-273) "Density Functional Theory" in "Essentials of Computational Chemistry "by C.J. Cramer, Wiley, 2002 where this is discussed. Best regards, Patrick Senet -------------- Hi Anatoli, ... Thomas (Strassner) PS: Concerning your question: I do know that Ken Houk has prepared a manuscript where he tested several methods. Why don't you email him ? PPS: For teaching it would be a help to have such a list. Could you please send me a summary? ==================================== __________________________________ Do you Yahoo!? Yahoo! Small Business $15K Web Design Giveaway http://promotions.yahoo.com/design_giveaway/