From acp37@rs1.rrz.Uni-Koeln.DE Fri Aug 25 04:24:45 1995 Received: from rs1.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by www.ccl.net (8.6.10/950822.1) id EAA25785; Fri, 25 Aug 1995 04:21:42 -0400 From: Received: by rs1.rrz.Uni-Koeln.DE id AA85968 (5.67b/IDA-1.5 for CCL ); Fri, 25 Aug 1995 10:21:32 +0200 Date: Fri, 25 Aug 1995 10:21:32 +0200 (MST) To: CCL Subject: Reviews on DFT? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, does anyone have any references about the performance and quality of the diverse DFT-methods like LDSA, Becke, Becke3 ... ? Up to now, this are only names to me and I'd like to know which method should be preferred for certain purposes. Many thanks, Thorsten /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer physikalische Chemie II der Universitaet zu Koeln | | acp37@rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From jkl@ccl.net Fri Aug 25 05:39:46 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id FAA26277; Fri, 25 Aug 1995 05:36:01 -0400 Received: from sable.nus.sg for chmcws@leonis.nus.sg by bedrock.ccl.net (8.6.10/950822.1) id FAA21405; Fri, 25 Aug 1995 05:35:57 -0400 Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id RAA03477 for ; Fri, 25 Aug 1995 17:35:46 +0800 Received: (from chmcws@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id RAA03372; Fri, 25 Aug 1995 17:35:44 +0800 Message-Id: <199508250935.RAA03372@leonis.nus.sg> Subject: CCL:Error message from Gaussian 92 To: chemistry@ccl.net Date: Fri, 25 Aug 1995 17:35:44 +0800 (SST) From: "Chin Wee Shong" Cc: chmcws@nus.sg (W S Chin) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 380 Hi, I have tried to perform a HF/6-31 calculation of a molecule with 93 parameters (altogether 442 basis functions) and C1 symmetry. I got this error message : . . PROJECTED INDO GUESS unable to orthonormalize alpha MO coefficients Please kindly advise what does this message mean ? Your reply is very much appreciated. Cheers, wee shong e-mail : chmcws@leonis.nus.sg From singer@aluminum.mps.ohio-state.edu Fri Aug 25 06:54:47 1995 Received: from boron.mps.ohio-state.edu for singer@aluminum.mps.ohio-state.edu by www.ccl.net (8.6.10/950822.1) id GAA26872; Fri, 25 Aug 1995 06:53:01 -0400 Received: from aluminum by boron.mps.ohio-state.edu (NX5.67e/NX3.0M) id AA05497; Fri, 25 Aug 95 06:37:27 -0400 Received: by aluminum.mps.ohio-state.edu (NX5.67e/NX3.0S) id AA03227; Fri, 25 Aug 95 06:36:50 -0400 Date: Fri, 25 Aug 95 06:36:50 -0400 From: "Sherwin J. Singer" Message-Id: <9508251036.AA03227@aluminum.mps.ohio-state.edu> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@www.ccl.net (Computational Chemistry List (CCL)) Subject: Current incarnation of ORAC software Reply-To: singer@mps.ohio-state.edu We are looking for the current incarnation of a software package for aiding organic synthesis design that used to be named ORAC. Is it still available? Has it been updated under a new name? Can anyone recommend equivalents? thanks, --- Sherwin Singer internet: singer@mps.ohio-state.edu Dept. of Chemistry bitnet: singer@ohstpy Ohio State University (614)292-8909 FAX: (614)292-1685 From sanja@indigo.irb.hr Fri Aug 25 07:08:52 1995 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.10/950822.1) id GAA26840; Fri, 25 Aug 1995 06:44:22 -0400 Received: by indigo.irb.hr (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id MAA18263; Fri, 25 Aug 1995 12:45:20 -0700 From: "sanja" Message-Id: <9508251245.ZM18261@indigo.irb.hr> Date: Fri, 25 Aug 1995 12:45:12 -0700 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: help_on_Polyrate6.5 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii I need some help with Polyrate6.5 program. If there are some experienced user who would like to help, please send me an e-mail. I will send results of discussion to the net if there will be some interest. Thanx. Sincerely Sanja Sekusak -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* Sanja Sekusak e-mail: sanja@indigo.irb.hr Rudjer Boskovic Institute phone: (385-1) 456 10 89 HR-41001 Zagreb, CROATIA fax: (385-1) 27 26 48 *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* From jkl@ccl.net Fri Aug 25 07:09:47 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id GAA26866; Fri, 25 Aug 1995 06:52:40 -0400 Received: from utsc.s.u-tokyo.ac.jp for smori@chem.s.u-tokyo.ac.jp by bedrock.ccl.net (8.6.10/950822.1) id GAA22151; Fri, 25 Aug 1995 06:52:37 -0400 Received: from [133.11.6.102] (nakaquadra.chem.s.u-tokyo.ac.jp) by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA25637; Fri, 25 Aug 95 19:48:08 JST Message-Id: <9508251048.AA25637@utsc.s.u-tokyo.ac.jp> Date: Fri, 25 Aug 1995 19:51:28 +0900 To: chemistry@ccl.net From: smori@chem.s.u-tokyo.ac.jp (Mori Seiji) X-Sender: smori@chem.s.u-tokyo.ac.jp (Unverified) Subject: Re:Reviews on DFT? Cc: acp37@rs1.rrz.Uni-Koeln.DE Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Thorsten Koch wrote: > does anyone have any references about the performance and quality of the >diverse DFT-methods like LDSA, Becke, Becke3 ... ? >Up to now, this are only names to me and I'd like to know which method >should be preferred for certain purposes. Utility of DFT is fastly increasing in the application of DFT method . Now Becke3LYP is known as the best method of DFT, but I think that the examples of B3LYP are not so many . Refs: Review: T.Ziegler, Chem.Rev.1991,91,651.(old) Examples : A,Ricca,et al.JPC,1994,98,12899. Binding energies of Fe(CO)5+ (B3LYP,BLYP) J.Baker, et al.JCP,1995,102,2063. Organic reactions;(BLYP) B.G.Johnson, J.A.Pople et alJCP,1993,98,5612. Performance (BLYP....) T.V.Russo,et al. JCP,1994,101,7729. First-row transition metals(BLYP) K.N.Houk, et al. JACS,1994,116,10336. Cope and Claisen rearrangement (Becke3LYP..) In the recent JCP,CPL, we can see the performance of DFT. Best Regards, Seiji Mori ============================(^-^)=========================== Seiji Mori Nakamura Lab. Department of Chemistry The University of Tokyo Tel: 03-3812-2111 ext.4647 FAX: 03-5800-6889 Address: 7-3-1, Hongou, Bunkyo-ku, Tokyo 113, JAPAN email: smori@chem.s.u-tokyo.ac.jp From toukie@zui.unizh.ch Fri Aug 25 07:24:48 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id HAA27027; Fri, 25 Aug 1995 07:11:23 -0400 From: Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA10046; Fri, 25 Aug 95 13:11:10 +0200 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA47518; Fri, 25 Aug 1995 13:11:09 +0200 Message-Id: <9508251111.AA47518@rzurs3.unizh.ch> Subject: Seeking reviews on simulated annealing To: chemistry@www.ccl.net Date: Fri, 25 Aug 1995 13:11:09 +0200 (MEST) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Content-Length: 725 Dear Colleagues; I would be grateful to receive suggestions for review articles on the sub- ject of simulated annealing in general and the application of simulated anneal- ing to searching of conformational space and the identification of global mini- mal energy conformers in particular. Since I am new to this field, I would ap- preciate learning of "introductory" reviews that are not necessarily too, TOO mathematical, but which are highly descriptive. Thanks in advance to all responders. Sincerely, S. Shapiro Inst. f. orale Mikrobiol. u. allg. Immunol. Zent. f. Zahn-, Mund- u. Kieferheilkd. der Univ. ZH Plattenstr. 11 Postfach CH-8028 ZH 7 Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From elewars@alchemy.chem.utoronto.ca Fri Aug 25 11:24:56 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id LAA00807; Fri, 25 Aug 1995 11:16:44 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id LAA27273 for chemistry@www.ccl.net; Fri, 25 Aug 1995 11:16:43 -0400 Date: Fri, 25 Aug 1995 11:16:43 -0400 From: "E. Lewars" Message-Id: <199508251516.LAA27273@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: DFT METHODS, COMPARISON There was a recent question about which DFT method is best. A quite extensive compilation of geometries and relative energies from four methods (SVWN/6-31G, SVWN/6-31G*, B3LYP/6-31G, and B3LYP/6-31G*) indicates the best of these is B3LYP/6-31G*: *Practical Strategies for Electronic Structure Calculations*, Warren J. Hehre, Wavefunction Inc., 1995 [sales@wavefun.com]. See also J. E. Del Bene, W. B. Person and K. Szczepaniak, J. Phys. Chem., 99, 10705- 10707 (1995), especially refs 1f-h. This paper says that B3LYP fails for H-bonded complexes with the 6-31G* basis. Errol Lewars ===== From noy@tci002.uibk.ac.at Fri Aug 25 13:24:53 1995 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.10/950822.1) id NAA03301; Fri, 25 Aug 1995 13:21:21 -0400 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA21788 (5.65c/IDA-1.4.4 for ); Fri, 25 Aug 1995 19:21:12 +0200 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA32421; Fri, 25 Aug 1995 19:21:10 +0200 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9508251721.AA32421@tci002.uibk.ac.at> Subject: Seeking reviews on simulated annealing To: chemistry@www.ccl.net Date: Fri, 25 Aug 1995 19:21:07 +0200 (DFT) In-Reply-To: <9508251111.AA47518@rzurs3.unizh.ch> from "toukie@zui.unizh.ch" at Aug 25, 95 01:11:09 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 843 Hi!, Although this is not a direct recourse to simulated annealing, it shares some interest. Hope you enjoy it. M. C. Payne. M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, "Iterative Minimization Techniques for Ab Initio Total-energy Calculations: Molecular Dynamics and Conjugate Gradients", Rev. Mod. Phys. 64: 1045-1097 (1992). bye, Teerakiat ---------------------------------------------------------------------------- Teerakiat Kerdcharoen E-mail: noy@tci2.uibk.ac.at (University of Innsbruck) Homepage: http://www-c724.uibk.ac.at/noy/ Phone: (43)(512) 507-5163 (office) Research & Interest: Computer Assisted Molecular Design, Nanotechnology ----------------------------------------------------------------------------- From 100411.2306@compuserve.com Fri Aug 25 15:39:54 1995 Received: from dub-img-4.compuserve.com for 100411.2306@compuserve.com by www.ccl.net (8.6.10/950822.1) id PAA05856; Fri, 25 Aug 1995 15:25:36 -0400 Received: by dub-img-4.compuserve.com (8.6.10/5.950515) id PAA04726; Fri, 25 Aug 1995 15:25:06 -0400 Date: 25 Aug 95 14:17:18 EDT From: Heinz Hofmann <100411.2306@compuserve.com> To: CCL Subject: ResearchStation Source Code For Sale Message-ID: <950825181717_100411.2306_BHG25-1@CompuServe.COM> Dear Netters, The source code of ResearchStation, an electronic notebook and information management system designed for scientists is for sale at a one time exceptionally low price ranging from $49000 to $150000. For product reviews see C&EN, Vol. 72, pp. 10-20, May23,1994. For more information, please contact me at 100411.2306@compuserve.com Best regards From jkl@ccl.net Fri Aug 25 15:49:40 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id PAA06115; Fri, 25 Aug 1995 15:37:24 -0400 Received: from MOLENG.UCSC.EDU for wipke@SECS.UCSC.EDU by bedrock.ccl.net (8.6.10/950822.1) id PAA00887; Fri, 25 Aug 1995 15:37:19 -0400 Received: by SECS.UCSC.EDU (MX V3.1C) id 29430; Fri, 25 Aug 1995 11:35:27 PDT Date: Fri, 25 Aug 1995 11:35:25 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Message-ID: <00995667.5584696A.29430@SECS.UCSC.EDU> Subject: Postdoctoral positions in Molecular Invention Our Molecular Engineering Laboratory is looking for postdoctoral students with interest in automated molecule design. The research relates to our INVENTON project and some related initiatives. Two year term or more. Respond to wipke@chemistry.ucsc.edu directly. Available immediately. -Todd Wipke Molecular Engineering Laboratory University of California Santa Cruz, CA 95064 From jkl@ccl.net Fri Aug 25 15:54:54 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id PAA05869; Fri, 25 Aug 1995 15:25:53 -0400 Received: from zinc.chem.ucalgary.ca for lohrenz@zinc.chem.ucalgary.ca by bedrock.ccl.net (8.6.10/950822.1) id PAA00491; Fri, 25 Aug 1995 15:25:48 -0400 Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA31915; Fri, 25 Aug 1995 12:21:51 -0600 From: lohrenz@zinc.chem.ucalgary.ca (John Lohrenz) Message-Id: <9508251821.AA31915@zinc.chem.ucalgary.ca> Subject: Re: DFT METHODS, COMPARISON To: CHEMISTRY@ccl.net (Everyone CCL) Date: Fri, 25 Aug 1995 12:21:50 -0600 (MDT) In-Reply-To: <199508251516.LAA27273@alchemy.chem.utoronto.ca> from "E. Lewars" at Aug 25, 95 11:16:43 am X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 2940 BLYP, B3LYP, Becke3LYP, LYP, .... Thorsten Koch wrote: > does anyone have any references about the performance and quality of the >diverse DFT-methods like LDSA, Becke, Becke3 ... ? >Up to now, this are only names to me and I'd like to know which method >should be preferred for certain purposes. we had this discussion before (see my summary earlier this year)... But what did we learn from it? Just a few comments: We should first of all not just refer to what is stated in the Gaussian manual. DFT was invented much earlier and there are many other programs (DMON, DeMOL, ADF, DeFT,... you name it) which have been applied for much longer time than GAUSSIAN/DFT. Unfortunately the latter somewhere stated that the Lee-Yang-Parr correction is the most reliable and since then almost everybody is using this as kind of a benchmark. There are other and to my knowledge sometimes (I explicitly say sometimes) more reliable functionals. Errol Lewars wrote: >There was a recent question about which DFT method is best. A quite extensive >compilation of geometries and relative energies from four methods (SVWN/6-31G, >SVWN/6-31G*, B3LYP/6-31G, and B3LYP/6-31G*) indicates the best of these is >B3LYP/6-31G*: *Practical Strategies for Electronic Structure Calculations*, >Warren J. Hehre, Wavefunction Inc., 1995 [sales@wavefun.com]. See also >J. E. Del Bene, W. B. Person and K. Szczepaniak, J. Phys. Chem., 99, 10705- >10707 (1995), especially refs 1f-h. This paper says that B3LYP fails for >H-bonded complexes with the 6-31G* basis. Second, if we really want to compare the quality of the functionals we should not mix the results of Local-Density Calculations (LDA) with Non-Local calculations (NL). Everybody should know that LDA has certain short-comings and compares to NL may like HF to MPx (no flames please). Thus the better performance of B3LYP with respect to SVWN doesn't say anything about the quality of B3LYP. Compare with Becke-Perdew, or the hybrid-methods and so on, and we will really learn something. Seiji Mori wrote: > Utility of DFT is fastly increasing in the application of DFT method . > Now Becke3LYP is known as the best method of DFT, but I think that the ^ok, who said that? Finally I'd like to state that one should always mention what kind of systems he is refering to. It is for example known, that the hybride- methods give excellent results for main-group (mainly C,H,O,N) molecules, but might as well fail for transtion metals. Cheers, John -- ========================================================================= Dr. John Lohrenz Dept. of Chemistry Phone: (403) 220 3232 University of Calgary FAX: (403) 289 9488 2500 University Drive, N.W. Calgary, Alberta, T2N 1N4 email: lohrenz@zinc.chem.ucalgary.ca Canada ========================================================================= From jkl@ccl.net Fri Aug 25 18:54:56 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id SAA09213; Fri, 25 Aug 1995 18:48:59 -0400 Received: from relay3.UU.NET for frisch@lorentzian.com by bedrock.ccl.net (8.6.10/950822.1) id SAA03795; Fri, 25 Aug 1995 18:48:57 -0400 Received: from uucp2.UU.NET by relay3.UU.NET with SMTP id QQzejj19249; Fri, 25 Aug 1995 18:48:54 -0400 Received: from m10.UUCP by uucp2.UU.NET with UUCP/RMAIL ; Fri, 25 Aug 1995 18:48:57 -0400 Received: from mjf by m10.lorentzian.com; Fri, 25 Aug 1995 19:54:00 -0400 Received: by mjf (AIX 4.1/UCB 5.64/4.03) id AA16458; Fri, 25 Aug 1995 18:22:19 -0400 From: frisch@lorentzian.com (Mike Frisch) Message-Id: <9508252222.AA16458@mjf> Subject: Re: CCL:DFT METHODS, COMPARISON To: chemistry@ccl.net Date: Fri, 25 Aug 1995 18:22:16 -0400 (EDT) In-Reply-To: <9508251821.AA31915@zinc.chem.ucalgary.ca> from "" at Aug 25, 95 12:21:50 pm X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 1671 John Lohrenz writes: > > Second, if we really want to compare the quality of the functionals we > should not mix the results of Local-Density Calculations (LDA) with > Non-Local calculations (NL). Everybody should know that LDA has certain > short-comings and compares to NL may like HF to MPx (no flames please). > Thus the better performance of B3LYP with respect to SVWN doesn't say > anything about the quality of B3LYP. Compare with Becke-Perdew, or the > hybrid-methods and so on, and we will really learn something. > Except that it's been alleged in print that LDA is better for structures and NLDA is better for energies, so the fact that B3LYP is usually as good or better than either for either property is a relevent comparison. Also, the various DFT methods are all roughly similar in computational cost and scale the same with size of system, unlike HF vs. MP2. > Seiji Mori wrote: > > > Utility of DFT is fastly increasing in the application of DFT method . > > Now Becke3LYP is known as the best method of DFT, but I think that the > > Finally I'd like to state that one should always mention what kind of > systems he is refering to. It is for example known, that the hybride- > methods give excellent results for main-group (mainly C,H,O,N) molecules, > but might as well fail for transtion metals. > Certainly one should specify the method, basis set, and types of elements/properties considered in making any blanket summary. There is, in fact, a recent study of transition metal structures and energies by Rich Martin suggesting that B3LYP with a big basis set is pretty good for these systems as well. Mike Frisch frisch@lorentzian.com From brianh@scg.scg.fujitsu.com Fri Aug 25 20:39:57 1995 Received: from mail.barrnet.net for brianh@scg.scg.fujitsu.com by www.ccl.net (8.6.10/950822.1) id UAA09981; Fri, 25 Aug 1995 20:39:20 -0400 Received: from fujitsu1.fujitsu.com (fujitsu1.fujitsu.com [133.164.254.1]) by mail.barrnet.net (8.6.10/MAIL-RELAY-LEN) with SMTP id RAA01418 for ; Fri, 25 Aug 1995 17:39:20 -0700 Received: from scg.scg.fai.com (scg.scg.fujitsu.com) by fujitsu1.fujitsu.com (4.1/SMI-4.1) id AA17886; Fri, 25 Aug 95 17:40:38 PDT Received: by scg.scg.fai.com (4.1/SMI-4.1) id AA04932; Fri, 25 Aug 95 17:39:32 PDT Date: Fri, 25 Aug 95 17:39:32 PDT From: brianh@scg.scg.fujitsu.com (Brian Hammond) Message-Id: <9508260039.AA04932@scg.scg.fai.com> To: chemistry@www.ccl.net Subject: ACS Symposium on Monte Carlo methods SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Monte Carlo Methods in Chemistry 211'th American Chemical Society National Meeting New Orleans March 24-29, 1996 Purpose: This symposium will focus on the use of Monte Carlo in all of computational chemistry. There will be sessions on Monte Carlo in classical dynamics, statistical mechanics, and quantum mechanics, both in theory and applications. Sponsor: The Computers in Chemistry Division of the American Chemical Society. Program: Sunday, March 3, 9 a.m. - 12 p.m. Monte Carlo methods for Quantum Systems Sunday, March 3, 2 p.m. - 5 p.m. Monte Carlo methods in Classical Mechanics Monday, March 4, 9 a.m. - 12 p.m. Monte Carlo methods, general (optimization, etc.) Format: There will be six 30 minute talks in each session for a total of 18 talks. All other contributions will be put into the poster sessions. Oral presentations are on a first-come-first-served basis. Deadline: All abstracts must be submitted to me no later than October 1, 1995. Please send me e-mail a.s.a.p if you wish to give an oral presentation. Those people who have already indicated that they will definitely come just need to send me the ACS abstract form. Those who have contacted me, but did not state definitely that they wish to be on the program, please send e-mail to confirm whether or not you are coming. Abstracts: All abstracts must be submitted on an OFFICIAL ACS abstract form. If you don't have one, contact me or you can get sent to you from the ACS web site, www.acs.org. ======================================================================== Brian L. Hammond _/_/_/_/ _/_/_/ _/_/_/_/_/ Computational Research Div. _/ _/ _/ _/ Fujitsu America, Inc. _/_/_/ _/_/_/_/_/ _/ 3055 Orchard Drive _/ _/ _/ _/ San Jose, CA 95134 _/ _/ _/ _/_/_/_/_/ Tel: (408) 456-7322 Fax: (408) 456-7071 Email: brianh@fai.com From jkl@ccl.net Fri Aug 25 22:39:59 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA10666; Fri, 25 Aug 1995 22:34:22 -0400 Received: from utsc.s.u-tokyo.ac.jp for smori@chem.s.u-tokyo.ac.jp by bedrock.ccl.net (8.6.10/950822.1) id WAA06616; Fri, 25 Aug 1995 22:34:18 -0400 Received: from [133.11.6.102] (nakaquadra.chem.s.u-tokyo.ac.jp) by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA29048; Sat, 26 Aug 95 11:29:50 JST Message-Id: <9508260229.AA29048@utsc.s.u-tokyo.ac.jp> Date: Sat, 26 Aug 1995 11:33:11 +0900 To: chemistry@ccl.net From: smori@chem.s.u-tokyo.ac.jp (Mori, Seiji) X-Sender: smori@chem.s.u-tokyo.ac.jp (Unverified) Subject: DFT.comparison Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Mike Frisch wrote: > > Seiji Mori wrote: >> >> > Utility of DFT is fastly increasing in the application of DFT method . >> > Now Becke3LYP is known as the best method of DFT, but I think that the >> >> Finally I'd like to state that one should always mention what kind of >> systems he is refering to. It is for example known, that the hybride- >> methods give excellent results for main-group (mainly C,H,O,N) molecules, >> but might as well fail for transtion metals. >> > >Certainly one should specify the method, basis set, and types of >elements/properties considered in making any blanket summary. There >is, in fact, a recent study of transition metal structures and >energies by Rich Martin suggesting that B3LYP with a big basis set is >pretty good for these systems as well. OK. I cannot say and cannot conclude that in all systems B3LYP method is the best. In the Hehre's reference which Dr. Lewars cite, structual parameter of the hypervalent compounds at the HF/6-31G* is the better than one at the SVWN, B3LYP and MP2/6-31G*. As I cited to the references in the previous letter, Availability of the B3LYP is likely to expand the system including first transition metals. For example, In M. Holthausen, et al's ref(CPL,1995,240,245), about dissociation energies for MCH2+(M=Sc-Cu), B3LYP rasults are also better agreement with the experimental ones than HF ones. They also were found that the selection of the basis sets are influence to the results. (in this case, Wachters all electron basis sets gave the better results than Dolg or Hay&Wadt ECP.) In the Bauschlicher,Jr's ref.(JPC,1994,12899), in the Fe(CO)5+ system, B3LYP gave better results than MP2 with the respect to bond length, harmonic frequencies. And in my unpublished results, about the harmonic frequencies of MeCu, B3LYP results are better agreement with experimental and CCSD(T) ones, which was reported by others, than MP2 results(Wachters functions and Hay d function for Cu and 6-31G* basis for other elements basis sets are chosen). However still more studies are nessesary, I think. By the way, I 'd like to know Rich Martin's reference. Sincerely, Seiji Mori ============================(^-^)=========================== Seiji Mori Nakamura Lab. Department of Chemistry The University of Tokyo Tel: 03-3812-2111 ext.4647 FAX: 03-5800-6889 Address: 7-3-1, Hongou, Bunkyo-ku, Tokyo 113, JAPAN email: smori@chem.s.u-tokyo.ac.jp