From toukie@zui.unizh.ch Fri Sep 15 05:01:22 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id EAA04299; Fri, 15 Sep 1995 04:46:37 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA21935; Fri, 15 Sep 95 10:46:28 +0200 X-Nupop-Charset: Swiss Date: Fri, 15 Sep 1995 10:46:37 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <38798.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: Seeking front. elec. den. programme Dear Colleagues; I am seeking a programme or source code for a programme that will cal- culate one or more of the following parameters from a MOPAC output: electrophilic and nucleophilic frontier electron densities superdelocalisabilities first superdelocalisabilities second superdelocalisabilities I am currently using an excellent MOPAC for DOS programme, so of course I would prefer that the programme I am seeking be already executable under DOS. However, a (FORTRAN77) source code would also suffice. Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From acp37@rs1.rrz.Uni-Koeln.DE Fri Sep 15 09:01:25 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 IAA06671; Fri, 15 Sep 1995 08:57:59 -0400 Received: by rs1.rrz.Uni-Koeln.DE id AA123579 (5.67b/IDA-1.5 for CCL ); Fri, 15 Sep 1995 14:56:16 +0200 Date: Fri, 15 Sep 1995 14:56:15 +0200 (MST) From: "T. Koch" To: CCL Subject: Summary on DFT Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, some days ago I posted a question concerning the diverse DFT methods. I got several answers wich are summarized below. The orginal posting was: 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. The Answers are: From: Mori Seiji 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. From: "Dr. Chris L. Waller" Density-Functional Theory of Atoms and Molecules by Parr and Yang, Oxford, 1989. From: "Dr. Hsing Lee" If you're interested in transition state structures which involve hydrogen bond, the following paper will be of interest to you: Q. Zhang, et al. J. Phys. Chem. 99, pp592 - 599 (1995) From: "MONICA C. CONCHA" There is an interesting book about DFT-methods. "Modern Density Functional Theory" J.M. Seminario, P. Politzer. editors. Elsevier ISBN: 0 444 82171 6 From: schrecke@zinc.chem.ucalgary.ca 1) there are a couple of reviews about dft, including T.Ziegler, Chem.Rev.1991, 91, 651. T.Ziegler, Can.J.Chem.1995, 73, 743. and two (at least) books, R.G.Parr and W.Yang, Density Functional Theory of atoms and molecules. Oxford University Press, New York, 1989 and J.Labanowski, W.Andzelm, Density Functional Methods in Chemistry, Springer- Verlag Heidelberg, 1991. 2) It is certainly a good idea to go back to the original papers, of Becke in particular: Becke tests all his new functionals with a set of small main group compounds. 3) this leads me to my next point, : > does anyone have any references about the performance and quality of the > diverse DFT-methods like LDSA, Becke, Becke3 ... ? well, QUALITY with respect to what? It might be that one functional works nicely for a certain property, or for a certain class of compounds, and fails for others. We have pretty good experiences with the OVERALL performance of the Becke/Perdew gradient corrections (A.Becke, Phys.Rev.A 1988, 38, 3098 and J.Perdew, Phys.Rev.B 1986, 33, 8822, erratum ibid. 1986, 34, 7407). From: Boyd A very new source for information is in Volume 7 of "Reviews in Computational Chemistry," edited by K. B. Lipkowitz and myself. Volume 7 (Septmber 1995) has 2 chapters on DFT: Libero J. Bartolotti and Ken Flurchick, An Introduction to Density Functional Theory. Alain St-Amant, Density Functional Methods in Biomolecular Modeling. Further information is given on the World Wide Web http://chem.iupui.edu/. From: "E. Lewars" DFT and radical cations L. A. Eriksson, S. Lunell and R. J. Boyd J Am Chem Soc 115 6896 (1993) DFT and freqs (of Cn isomers) J. Hutter et al J Am Chem Soc 116 750 (1994) DFT --unreliable for reaction pathways (i.e. transition states)? See S. Gronert, G. L. Merrill and S. R. Kass J Org Chem 60 488 (1995) DFT--unreliable for energies? See D. A. Plattner and K. N. Houk J Am Chem Soc 117 4405 (1995) 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. /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer Physikalische Chemie II der Universitaet zu Koeln | | Luxemburger Str. 116, 50939 Koeln, Germany | | acp37@rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From qocruces@usc.es Fri Sep 15 10:46:26 1995 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.6.10/950822.1) id KAA09624; Fri, 15 Sep 1995 10:41:36 -0400 Received: from qobrue.usc.es by uscmail.usc.es (5.67b/1.34) id AA11853; Fri, 15 Sep 1995 16:46:49 +0200 Date: Fri, 15 Sep 1995 16:46:49 +0200 Message-Id: <199509151446.AA11853@uscmail.usc.es> X-Sender: qocruces@uscmail.usc.es X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: qocruces@usc.es (Jacobo Cruces) Subject: Freeware for NMR data processing Dear netters: We think this might be of interest to some people in this list. We have recently found and tested a program for processing NMR data from different spectrometers. The program is called SwaN-MR. It is a program for the Macintosh (requires FPU) and Power Macintosh, and it processes and analyzes NMR spectra. It is also very useful in annotating, printing and presenting spectra. Spectra coming from Varian Gemini, Bruker AC and Bruker AMX have been routinely processed. Some VXR, Unity and TecMag files have also been converted. SwaN-MR was conceived to deal with 4-dimensional data-sets, but has been tested only with 1- and 2-dimensional spectra. SwaN-MR can perform the following operations: Weighting (9 different window functions) FFT (real, complex, hypercomplex, etc) Phase Correction (1 manual and 2 automatic options) Magnitude representation Baseline Correction (6 options, including 5th degree polynomials and trigonometric series) BasePlane correction Integration (manual and automatic) Least Squares Fitting (to Lorentzian or Gaussian functions) Quanto-mechanical simulations Fast Linear Prediction Digital Solvent Suppression T1 calculation (inversion recovery) Spectral Editing (algebraic addition and much more) Symmetrization SwaN-MR has been written by: Dr. Giuseppe Balacco MENARINI s.r.l. Via Sette Santi, 3 I-50131 Firenze ITALY phone: -55 56 80 339 fax: -55 56 80 419 E-mail: quartara@risc.idg.fi.cnr.it You can get SwaN-MR as a two self-extracting, compressed files by ftp anonymous from: sfdzuma.usc.es (193.144.75.69) directory: pub/NMR/SwaN-MR.302 The files need a password to be decompressed. To get the password just write to Dr. Balacco to the address above. F. Javier Sardina Jacobo Cruces Colado Department of Organic Chemistry University of Santiago de Compostela Avda. de las Ciencias s/n 15706 SPAIN e-mail: qojskd@uscmail.usc.es qocruces@uscmail.usc.es From smb@smb.chem.niu.edu Fri Sep 15 15:16:30 1995 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.10/950822.1) id PAA17100; Fri, 15 Sep 1995 15:10:24 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA29548 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Fri, 15 Sep 1995 14:10:30 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA23107; Fri, 15 Sep 95 14:00:39 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA06187; Fri, 15 Sep 95 14:01:12 -0500 Date: Fri, 15 Sep 95 14:01:12 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9509151901.AA06187@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: ECCC2 Abstracts due in Two Weeks The deadline for abstract submission for the Second Electronic Computational Chemistry Conference is SEP. 25, 1995. Just a friendly reminder. Info on the conference is at http://hackberry.chem.niu.edu/ECCC2 Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802