SUMMARY: ab initio vs DFT vs semi-empirical methods

> 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?
 ====================================
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