From jochen@pc1.uni-duesseldorf.de Wed Apr 16 07:36:36 1997 Received: from sirene.rz.uni-duesseldorf.de for jochen@pc1.uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id HAA10824; Wed, 16 Apr 1997 07:13:48 -0400 (EDT) Received: from bacchus.pc1.uni-duesseldorf.de by sirene.rz.uni-duesseldorf.de with SMTP (PP) id <03877-0@sirene.rz.uni-duesseldorf.de>; Wed, 16 Apr 1997 13:13:26 +0000 Received: by bacchus.pc1.uni-duesseldorf.de (5.65v3.2/1.1.10.5/06Jan97-0309PM) id AA06900; Wed, 16 Apr 1997 13:13:16 +0200 Date: Wed, 16 Apr 1997 13:13:16 +0200 From: Jochen Kuepper Message-Id: <9704161113.AA06900@bacchus.pc1.uni-duesseldorf.de> To: chemistry@www.ccl.net Subject: spectra of ferrocene Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: quoted-printable Content-Md5: 3RmD1XJG5VqFnVVrpNCU/w== Dear all, does someone know any work (experiment or theory) concerning the UV/VIS = spectrum=20 of ferrocene in the gas phase or in a jet ? Greetings, Jochen ----------------------------------------------------------------------- Jochen Kuepper Heinrich-Heine-Universitaet Duesseldorf jochen@uni-duesseldorf.de Institut fuer Physikalische Chemie I Universitaetsstrasse 1, Geb 26.43.02.19 phone ++49-211-8113681 40225 Duesseldorf fax ++49-211-8115195 Germany ----------------------------------------------------------------------- From dario@rs5.csrsrc.mi.cnr.it Wed Apr 16 08:36:36 1997 Received: from rs5.csrsrc.mi.cnr.it for dario@rs5.csrsrc.mi.cnr.it by www.ccl.net (8.8.3/950822.1) id IAA10942; Wed, 16 Apr 1997 08:04:52 -0400 (EDT) Received: by rs5.csrsrc.mi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA15375; Wed, 16 Apr 1997 14:03:58 +0100 Date: Wed, 16 Apr 1997 14:03:58 +0100 From: dario@rs5.csrsrc.mi.cnr.it (Dario Bressanini) Message-Id: <9704161303.AA15375@rs5.csrsrc.mi.cnr.it> To: CHEMISTRY@www.ccl.net Subject: Experimental Electron Affinity of Li2 Dear CCLers, I am looking for the experimental value of the electron affinity of the Li2 Molecule any help? dario bressanini From hyzhang@scripps.edu Wed Apr 16 15:36:40 1997 Received: from relay.scripps.edu for hyzhang@scripps.edu by www.ccl.net (8.8.3/950822.1) id OAA13609; Wed, 16 Apr 1997 14:36:43 -0400 (EDT) Received: from groucho.scripps.edu (groucho.scripps.edu [137.131.188.39]) by relay.scripps.edu (8.8.5/TSRI-1.4) with ESMTP id LAA28682 for ; Wed, 16 Apr 1997 11:36:37 -0700 (PDT) Received: from localhost (hyzhang@localhost) by groucho.scripps.edu (8.8.5/TSRI-1.4) with SMTP id LAA19644 for ; Wed, 16 Apr 1997 11:36:37 -0700 (PDT) Date: Wed, 16 Apr 1997 11:36:36 -0700 (PDT) From: Hongyu Zhang X-Sender: hyzhang@groucho To: chemistry@www.ccl.net Subject: atomic-level knowledge-based potential In-Reply-To: <199610071258.HAA12091@smb.chem.niu.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, I am testing different atomic-level knowledge-based potential or Mean Force Potential for protein folding. To avoid the reinvent of wheel, I desire to get your help. If you happen to have the relevant code in hand, could you please provide it to me ? BTW, a note of the relevant reference to your code is also helpful to me. Thanks in advance ! Sincerely, Hongyu Zhang ----------------------------------------------------------------------------- Hongyu Zhang (Henry), Ph.D. | Tel: (619) 784-8831 (working) Department of Molecular Biology, TPC5 | Tel: (619) 587-6759 (home) The Scripps Research Institute | Fax: (619) 784-8895 10550 North Torrey Pines Road | Email: hyzhang@scripps.edu La Jolla, California 92037 | URL: http://www.scripps.edu/~hyzhang ----------------------------------------------------------------------------- From echamorr@pregrado.ciencias.uchile.cl Wed Apr 16 16:36:40 1997 Received: from pregrado.ciencias.uchile.cl for echamorr@pregrado.ciencias.uchile.cl by www.ccl.net (8.8.3/950822.1) id PAA14103; Wed, 16 Apr 1997 15:54:02 -0400 (EDT) Received: (from echamorr@localhost) by pregrado.ciencias.uchile.cl (8.6.12/8.6.9) id PAA14861; Wed, 16 Apr 1997 15:54:07 -0400 Date: Wed, 16 Apr 1997 15:54:07 -0400 (CST) From: "Eduardo Chamorro J." To: Computational Chemistry List Subject: Inorganic Chemistry Software Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everybody, I am interested in Software (comercial or free) for academic users devoted mainly to Inorganic Chemistry. Thanks in advance for any information about it. Regards, E. E. Chamorro J. _____________________________________________________________________ | Eduardo E. Chamorro J. | | Estudiante Programa de Doctorado en Quimica. | | Departamento de Quimica, Centro de Mecanica Cuantica Aplicada | | Facultad de Ciencias. Universidad de Chile | | Las Palmeras 3425. NuNoa. Santiago de Chile | | | | e-mail: echamorr@pregrado.ciencias.uchile.cl | |_____________________________________________________________________| From lavelle@mbi.ucla.edu Wed Apr 16 16:43:59 1997 Received: from MVS.OAC.UCLA.EDU for lavelle@mbi.ucla.edu by www.ccl.net (8.8.3/950822.1) id QAA14249; Wed, 16 Apr 1997 16:08:41 -0400 (EDT) Received: from ewald.mbi.ucla.edu by MVS.OAC.UCLA.EDU (IBM MVS SMTP V2R2.1) with TCP; Wed, 16 Apr 97 13:08:57 PST Received: from red5.mbi.ucla.edu by ewald.mbi.ucla.edu; (5.65/1.1.8.2/29Nov95-1114AM) id AA29693; Wed, 16 Apr 1997 13:08:38 -0700 Message-Id: <3.0.32.19970416131111.006cb1fc@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Wed, 16 Apr 1997 13:11:11 -0700 To: chemistry@www.ccl.net From: Laurence Lavelle Subject: ZINDO Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi, ZINDO single point calculations give too high a conformational energy difference (765 kcal/mol) for two conformations of the octahedral coordination compound [Ni(NCS)2(Py)4. If anyone is aware of this "ZINDO problem" I would appreciate your comments. Are there other packages (semi-empirical) that I can use to calculate the single point energy of different conformations and compare with ZINDO results? Thanks Laurence Lavelle """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Laboratory of Structural Biology & Molecular Medicine Molecular Biology Institute Los Angeles, CA90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone:(310)206-8270 Fax:(310)825-0982 http://www.mbi.ucla.edu/people/lavelle/lavelle.html """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" From schiffer@h1tw0036.hoechst.com Wed Apr 9 04:38:38 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id DAA16892; Wed, 9 Apr 1997 03:38:35 -0400 (EDT) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id JAA18525; Wed, 9 Apr 1997 09:36:07 +0200 Received: from unknown(134.81.79.248) by backup via smap (V1.3) id sma018390; Wed Apr 9 09:14:06 1997 Received: from 134.81.76.36 by fra28.hiserv.de with SMTP (Microsoft Exchange Internet Mail Connector Version 4.0.994.63) id 2DGSKGBT; Wed, 9 Apr 1997 09:20:42 +0200 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA08278; Wed, 9 Apr 1997 09:15:21 +0200 Message-ID: <334B4209.3F54@h1tw0036.hoechst.com> Date: Wed, 09 Apr 1997 09:15:21 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: youngd2@mail.auburn.edu, Computational Chemistry List Subject: Re: CCL:Chem Topic: Spin Contamination References: <199704041351.HAA15120@wood.mail.auburn.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit youngd2@mail.auburn.edu wrote: > > Hello all, > > I have written the following short essay for my users and am > posting it here for your enjoyment and comments. Please let me know > if I missed any important points. > > My compilation of chemical topics can be accessed via the web > at URL http://www.auburn.edu/~youngd2/topics/contents.html > > Dave Young > youngd2@mail.auburn.edu > > --------------------------------------------------------------------------- > > Spin Contamination > > David Young > > Division of University Computing > 144 Parker Hall > Auburn University > Auburn, AL 36849 > > WHAT IS SPIN CONTAMINATION > > Introductory descriptions of Hartree-Fock calculations (usually > using Rootaan's SCF method) focus on singlet systems for which all > electron spins are paired. By assuming that the calculations is restricted > to having two electrons per occupied orbital, the computation can be > done relatively easily. This is often referred to as a restricted > calculation or RHF. > > For systems with a multiplicity other than one, it is not > possible to use the RHF method as is. Often an unrestricted SCF calculation > (UHF) is performed. In an unrestricted calculation, there are two complete > sets of orbitals, one for the alpha electrons and one for the beta > electrons. Usually these two sets of orbitals use the same set of > basis functions but different molecular orbital coefficients. > > The advantage of unrestricted calculations is that they can be > performed very efficiently. The disadvantage is that the wave function > is no longer an eigenfunction of the total spin, , thus some error > may be introduced into the calculation. This error is called spin > contamination. > > HOW DOES SPIN CONTAMINATION AFFECT RESULTS > > Spin contamination results in having orbitals which appear to be > the desired spin state, but have a bit of some other spin state mixed in. > This results in slightly lowering the computed total energy. However, > this lowering is an artifact of an incorrect wave function. Since this > is not a systematic error, the difference in energy between states will > be adversely affected. A high spin contamination can affect the geometry > and population analysis and significantly affect the spin density. > > As a check for the presence of spin contamination, most ab initio > programs will print out the expectation value of the total spin, . > If there is no spin contamination this should equal s(s+1) where s > equals 1/2 times the number of unpaired electrons. One rule of thumb which > was derived from experience with organic molecule calculations is that > the spin contamination is negligible if the value of differs from > s(s+1) by less than 10%. Although this provides a quick test, it is > always advisable to double check the results against experimental > evidence or more rigorous calculations. > > Unrestricted calculations often incorporate a spin annihilation > step which removes a large percentage of the spin contamination from > the wave function at some point in the calculation. This helps minimize > spin contamination but does not completely prevent it. The final value > of is always the best check on the amount of spin contamination > present. In Gaussian, the option "iop(6/15=2)" tells the program to > use the annihilated wave function to produce the population analysis. > I am not aware of any programs that use the annihilated wave function > to perform the geometry optimization. > > RESTRICTED OPEN SHELL CALCULATIONS > > It is possible to run spin-restricted open shell calculations > (ROHF). The advantage of this is that there is no spin contamination. > The disadvantage is that there is an additional cost in the form of > CPU time required in order to correctly handle both singly occupied and > doubly occupied orbitals and the interaction between them. As a result > of the mathematical method used, ROHF calculations give good total > energies and wave functions but the singly occupied orbital energies > don't rigorously obey Koopman's theorem. > > When it has been shown that the errors introduced by spin > contamination are unacceptable, restricted open shell calculations > are the best way to get a reliable wave function. > > Within the Gaussian program, restricted open shell calculations > can be performed for Hartree-Fock, density functional theory, MP2 and some > semiempirical wave functions. The ROMP2 method does not yet support > analytic gradients, thus the fastest way to run the calculation is as a > single point energy calculation with a geometry from another method. > If a geometry optimization must be done at this level of theory, a > non-gradient based method such as the Fletcher-Powell optimization > must be used (note that the G94 manual implies that this may not still be > functional for all cases). > > SPIN PROJECTION METHODS > > Another approach is to run an unrestricted calculation then > project out the spin contamination after the wave function has been > obtained (PUHF, PMP2). This gives a correction to the energy, but does not > improve other properties. > > A spin projected result does not give the energy obtained by > using a restricted open shell calculation. This is because the > unrestricted orbitals were optimized to describe the contaminated state > rather than being optimized to describe the spin projected state. > > HALF-ELECTRON APPROXIMATION > > Semiempirical programs often use the half electron approximation > for radical calculations. The half electron method is a mathematical > technique for treating a singly occupied orbital in an RHF calculation. > This results in a consistent total energy at the expense of having an > approximate wave function and orbital energies. Since a single determinant > calculation is used, there is no spin contamination. > > The consistent total energy makes it possible to compute > singlet-triplet gaps using RHF for the singlet and the half electron > calculation for the triplet. Koopman's theorem is not obeyed for half > electron calculations. Also, no spin densities can be obtained. > The Mulliken population analysis is usually fairly reasonable. > > FURTHER INFORMATION > > Some discussion and results are in > W. J. Hehre, L. Radom, P. v.R. Schleyer, J. A. Pople "Ab Initio Molecular > Orbital Theory" Wiley (1986) > > An article that compares unrestricted, restricted and projected results is > M. W. Wong, L. Radom J. Phys. Chem. 99, 8582 (1995) > > Some specific examples and a discussion of the half electron method are > given in > T. Clark "A Handbook of Computational Chemistry" Wiley (1985) > > A more mathematical treatment can be found in the paper > J. S. Andrews, D. Jayatilake, R. G. A. Bone, N. C. Handy, R. D. Amos > Chem. Phys. Lett. 183, 423 (1991) > Hi David, What about restricted ( spin-unpolarized in the language of solid state physicists ) DFT calculations ? As far as I understand, that is not possible : John A. Pople, Peter M. W. Gill, Nicholas C. Handy, J. Comput. Chem. 56 (1995) 303-305. But it seams to me that this is not a problem, because the spin contamination of DFT methods are far less than UHF and in most cases are virtually spin pure. The only problem arises for the calculation of the multiplet states corresponding to degenerate configurations, like p**2 for atoms or pi**2 for diatomic molecules (e.g. oxygene): Here it is not possible (by definition !) to calculate the lowest singlet states by UHF or unrestricted DFT methods with real orbitals (with complex orbitals it is possible). Another problem with restricted calculations (ROHF or spin-unpolarized DFT, the latter sometimes called RKS, restricted Kohn-Sham) is the incorrect dissociation behaviour : The RHF potential energy curve of H2 dissociates not into 2 H radicals but into a mixture of H radicals and H+ and H-. The same is true for RKS, but less pronounced. With UHF or UKS you always get the right dissociation behaviour. For very (!!!) nice discussions see : I. Mayer, On the behaviour of the UHF method near the "critical" point", Acta Physica Hungarica 54(3-4) (1983) 249-266, and Michael Cook, Martin Karplus, Electron Correlation and Density-Functional Methods, J. Phys. Chem. 91 (1987) 31-37. For an instructive application of the UHF method to the potential energy surface of F2 see : Mark S. Gordon, Donald G. Truhlar, The Hartree-Fock disoociation of F2, Theor. Chim. Acta 71 (1987) 1-5. And last but not least 2 papers discussing the problems to compute degenerate ground states with DFT : Isaac B. Bersuker, Limitations of Density Functional Theory in Application to Degenerate States, J. Comput. Chem. 18(2) (1997) 260-267 and E. J. Baerends, V. Branchadell, M. Sodupe, Atomic reference energies for density functional calculations, Chem. Phys. Lett. 265 (1997) 481-489. Ciao Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From eslone@patriot.net Wed Apr 16 16:53:12 1997 Received: from jefferson.patriot.net for eslone@patriot.net by www.ccl.net (8.8.3/950822.1) id PAA14041; Wed, 16 Apr 1997 15:46:53 -0400 (EDT) Received: from eric (th-0-45.patriot.net [206.151.9.54]) by jefferson.patriot.net (8.7.4/8.7.3) with SMTP id PAA22250 for ; Wed, 16 Apr 1997 15:44:33 -0400 Message-ID: <33552CB5.5627@patriot.net> Date: Wed, 16 Apr 1997 15:47:01 -0400 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services X-Mailer: Mozilla 3.0Gold (Win95; U) MIME-Version: 1.0 To: Computational Chemistry List Subject: MM2 Programming Library Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi: We are making our MM2 routines available as a Windows DLL for use in your programs. This DLL can be readily incorporated into C, C++, Delphi, Visual Basic, etc. programs. Both a SINGLE USER and DEVELOPER license are available at very affordable prices. For more information please contact me at the address below. Thanks, Eric ___________________________________________________________________ J. Eric Slone Scientific Consulting Services 5500 Holmes Run Parkway, Suite 501 Alexandria, Virginia 22304-2851 Phone: (703) 461-7078 mailto:eslone@patriot.net Fax: (703) 751-6639 http://www.patriot.net/users/eslone ___________________________________________________________________ "Nature uses only the longest threads to weave her patterns, so each small piece of her fabric reveals the organization of the entire tapestry." Richard P. Feynman From slawek@alchmist.scs.uiuc.edu Wed Apr 9 15:35:13 1997 Received: from labrador.scs.uiuc.edu for slawek@alchmist.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id OAA20722; Wed, 9 Apr 1997 14:59:05 -0400 (EDT) Received: from piglet.scs.uiuc.edu (piglet.scs.uiuc.edu [130.126.227.130]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id OAA14098 for ; Wed, 9 Apr 1997 14:01:44 -0500 (CDT) Received: by piglet.scs.uiuc.edu with Microsoft Mail id <01BC44EE.4B496E20@piglet.scs.uiuc.edu>; Wed, 9 Apr 1997 13:59:51 -0500 Message-ID: <01BC44EE.4B496E20@piglet.scs.uiuc.edu> From: Slawomir Janicki To: "'CCL'" Subject: Re: drawings Date: Wed, 9 Apr 1997 13:59:50 -0500 Encoding: 49 TEXT Take a look at SymApps from SoftShell (www.softshell.com). There should be a new version out really soon. Slawek Janicki slawek@alchmist.scs.uiuc.edu -----Original Message----- From: chemistry-request [SMTP:chemistry-request@www.ccl.net] Sent: Monday, April 07, 1997 7:30 PM To: chemistry Subject: CCL:drawings Dear CCL subscribers, I am looking for a free, simple, programme which generates 3D ball-and-stick pictures of small molecules (< 30 atoms), suitable for publication, starting from, e.g. Gaussian Output files or XMol xyz cartesian coordinate files. Possible corresponding OSs are Windows NT (much preferred) or XWindows/UNIX. The ouput should be in bitmap or (even better) vectorized form of some sort. I know the Raswin/Rasmol program, but somehow it doesn't seem to be possible to get the sort of picture I want. I also searched the web quite extensively for something suitable, again without success. In the literature, everyone seems to have nice pictures so they must come from somewhere !!?! Many thanks, especially to anyone who can suggest a good solution. Jeremy Dr. Jeremy N. Harvey Technische Universitaet Berlin Institut fur Organische Chemie Sekretariat C4 Strasse des 17. Juni, 135 D-10623 BERLIN Tel. (49) 030 314 26546 Fax. (49) 030 314 21102 harvey@www.chem.tu-berlin.de --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html --- From bruno@antas.agraria.uniss.it Wed Apr 9 07:35:02 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id HAA17635; Wed, 9 Apr 1997 07:25:19 -0400 (EDT) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA227265069; Wed, 9 Apr 1997 13:24:29 +0200 Sender: bruno@antas.agraria.uniss.it Message-Id: <334B8A81.41C6@antas.agraria.uniss.it> Date: Wed, 09 Apr 1997 13:24:33 +0100 From: bruno Organization: DISAABA University of Sassari X-Mailer: Mozilla 3.0Gold (X11; I; AIX 2) Mime-Version: 1.0 To: Jeremy Harvey Cc: chemistry@www.ccl.net Subject: Re: CCL:drawings References: <1.5.4.32.19970407172934.0090bcb4@www.chem.tu-berlin.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Jeremy Harvey wrote: > > Dear CCL subscribers, > > I am looking for a free, simple, programme which generates 3D ball-and-stick > pictures of small molecules (< 30 atoms), suitable for publication, starting > from, e.g. Gaussian Output files or XMol xyz cartesian coordinate files. > Possible corresponding OSs are Windows NT (much preferred) or XWindows/UNIX. > The ouput should be in bitmap or (even better) vectorized form of some sort. > I know the Raswin/Rasmol program, but somehow it doesn't seem to be possible > to get the sort of picture I want. I also searched the web quite extensively > for something suitable, again without success. In the literature, everyone > seems to have nice pictures so they must come from somewhere !!?! > Many thanks, especially to anyone who can suggest a good solution. > > Jeremy > Dear Jeremy, what you probably need is a rendering program such as Raster3d (home page at: http://www.bmsc.washington.edu/raster3d/raster3d.html) The use of this software needs a little work as you need to convert your input files to pdb and the figures are generated as tiff or other format, so you need a viewer for them. Anyway the above site has all infos you need. Another opportunity is to use PovChem (at http://ludwig.scs.uiuc.edu/~paul/PovChem.html) which is a semi-interactive program. You need to have POV (Persistence of Vision) installed /see infos at the PovChem site). The PovChem site have also a few links to similar programs. We also hold a list of software useful to the computational chemist on our site so you may have a look to the software page (http://antas.agraria.uniss.it), you'll found the above programs plus some other. Most of the nice pictures you see on the web and on journals are drawn by commercial packages. If you perform QM computations at both ab initio and semiempirical level you may found useful to look at SPARTAN ( http://www.wavefun.com/spartan/spartan.html ) Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From gadre@chem.unipune.ernet.in Wed Apr 9 10:35:07 1997 Received: from sangam.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id KAA18459; Wed, 9 Apr 1997 10:01:04 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by sangam.ncst.ernet.in (8.7.5) with SMTP id TAA19126 for ; Wed, 9 Apr 1997 19:33:37 +0530 (GMT+05:30) Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA28142; Wed, 9 Apr 1997 19:24:57 +0500 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-HUB-2.4.97) id TAA13432; Wed, 9 Apr 1997 19:25:16 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id TAA09426; Wed, 9 Apr 1997 19:38:12 -0500 Date: Wed, 9 Apr 1997 19:38:12 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199704100038.TAA09426@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Propane-ammonia Cyclopropane-Ammonia Dear Sirs : We will appreciate receiving latest theoretical and experimental references on cyclopropane-ammonia and propane-ammonia complexes. Thanks......Shridhar Gadre From MAILER-DAEMON@www.ccl.net Wed Apr 9 11:35:06 1997 Received: from vega for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA18928; Wed, 9 Apr 1997 10:48:17 -0400 (EDT) Message-Id: <199704091448.KAA18928@www.ccl.net> Received: by vega (1.39.111.2/16.2) id AA158897234; Wed, 9 Apr 1997 16:47:14 +0200 From: laborde@vega Subject: problems about installing MOPAC7 To: chemistry@www.ccl.net Date: Wed, 09 Apr 1997 16:47:13 METDST X-Mailer: Elm [revision: 111.1] Hello, we saw that you managed to install MOPAC7 on your HP computer. we just tried to do the same, but... the compilation failed. two problems: -apparently, the declaration -static is not recognized by our compilator -the option -line that we need to use the fonctions etime and fdate does not work. Could you try to help us solving these problems. Thanks for all. au revoir From 94970459@tolka.dcu.ie Wed Apr 16 17:36:43 1997 Received: from tolka.dcu.ie for 94970459@tolka.dcu.ie by www.ccl.net (8.8.3/950822.1) id RAA15205; Wed, 16 Apr 1997 17:23:46 -0400 (EDT) Received: by tolka.dcu.ie; (5.65v3.2/1.1.8.2/14Feb96-0535PM) id AA29490; Wed, 16 Apr 1997 22:22:47 +0100 Date: Wed, 16 Apr 1997 22:22:47 +0100 (BST) From: patrick kane <94970459@tolka.dcu.ie> To: HChem User , HChem Supp , CCL Every Subject: HyperChem and Conjugate Gradient Search Methods Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Page 213 of the HyperChem, version 4 manual states that with conjugate gradient search methods, a descent direction (to lower energy) is chosen by consdering [among other things - my brackets] the conjugate of the gradient which is initially the negative of the current gradient. Could someone please tell me what is meant by the CONJUGATE of a gradient. THanks in response for your replies. Rgds, Paddy. ************************************************************************* * * * Paddy Kane email: 94970459@tolka.dcu.ie * * School of Chemical Sciences * * Dublin City University Tel: 00-353-1-7045641 * * Dublin 9 * * Ireland. Fax: 00-353-1-7045503 * * * ************************************************************************* From rvenable@deimos.cber.nih.gov Wed Apr 16 18:36:42 1997 Received: from deimos.cber.nih.gov for rvenable@deimos.cber.nih.gov by www.ccl.net (8.8.3/950822.1) id SAA15458; Wed, 16 Apr 1997 18:18:08 -0400 (EDT) Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA174488308; Wed, 16 Apr 1997 18:05:08 -0400 Date: Wed, 16 Apr 1997 18:05:07 -0400 (EDT) From: Rick Venable To: chemistry@www.ccl.net Subject: Re: CCL:problems about installing MOPAC7 In-Reply-To: <199704091448.KAA18928@www.ccl.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 9 Apr 1997 laborde@vega wrote: > we saw that you managed to install MOPAC7 on your HP computer. > we just tried to do the same, but... the compilation failed. > two problems: > -apparently, the declaration -static is not recognized by our compilator > -the option -line that we need to use the fonctions etime and fdate > does not work. > > Could you try to help us solving these problems. First, you should fix your mail client; laborde@vega is not a valid Internet e-mail address except in your local domain. The -static and -line options are not for the HP; they are probably for the SGI platform (I know -static is). The corresponding HP-UX f77 options are -K and +U77, respectively. -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or rvenable@deimos.cber.nih.gov | \ / |=| position of the FDA; for that, http://nmr1.cber.nih.gov/ \/ |=| see http://www.fda.gov ) From webmaster@compuguide.org Thu Apr 10 20:35:23 1997 Received: from tahiti.choice.net for webmaster@compuguide.org by www.ccl.net (8.8.3/950822.1) id UAA00970; Thu, 10 Apr 1997 20:18:30 -0400 (EDT) Received: from particle (bscholl.choice.net [207.87.82.88]) by tahiti.choice.net (ChoiceNet 513-688-8600) with ESMTP id AAA28126 for ; Fri, 11 Apr 1997 00:20:58 GMT Message-ID: <334D831C.BADC9988@compuguide.org> Date: Thu, 10 Apr 1997 20:17:32 -0400 From: Blake Scholl Organization: GlobalWave Internet Technologies X-Mailer: Mozilla 4.0b3 [en] (WinNT; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Software for PC/Windows NT X-Priority: 3 (Normal) Content-Type: text/plain; charset=iso-8859-1 Hi! I'm currently a student at Sycamore High School in Cincinnati, Ohio. I'm preparing for a Westinghouse Science Talent Search project involving some computer-based molecular research. I was searching the web for computational chemistry resources and came across this mailing list archive. I'm looking for inexpensive software or freeware that I can run on my PC to perform molecular mechanics and ab inito calculations. Any suggestions or pointers would be sincerely appreciated. Thanks in advance, Blake Scholl webmaster@compuguide.org From ccl@www.ccl.net Fri Apr 11 11:52:24 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA05182; Fri, 11 Apr 1997 10:52:23 -0400 (EDT) Received: from dns1.uga.edu for buyong@ibmnla.chem.uga.edu by bedrock.ccl.net (8.8.3/950822.1) id KAA13136; Fri, 11 Apr 1997 10:52:23 -0400 (EDT) From: Received: from ibmnla.chem.uga.edu (ibmnla.chem.uga.edu [128.192.5.8]) by dns1.uga.edu (8.8.5/8.8.3) with SMTP id KAA08804; Fri, 11 Apr 1997 10:52:24 -0400 Received: from localhost by ibmnla.chem.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA15995; Fri, 11 Apr 1997 10:52:16 -0400 Date: Fri, 11 Apr 1997 10:52:12 -0400 (EDT) To: Joachim Schummer Cc: chemistry@ccl.net Subject: Re: CCL:Philosophy of Chemistry Journal In-Reply-To: <334AF8F5.2072@geist-soz.uni-karlsruhe.de> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr. Schummer: I am very glad to know this site of dicussion about philosophy of chemistry. I have a web page of my dissertation with a chapter of "philosophy of computational quantum chemistry. The address is: http://alphanla.chem.uga.edu/~buyong/philo/philo.html ================================================================= Dr. Buyong Ma buyong@ibmnla.chem.uga.edu Computational Center for Molecular Structure and Design Department of Chemistry University of Georgia Athens, Georgia 30602 USA Voice (706) 542-2044 ================================================================= On Tue, 8 Apr 1997, Joachim Schummer wrote: > > Journal Announcement "Philosophy of Chemistry"! > > The former Bulletin of the German Working Group "Philosophy and > Chemistry" has been extended to an online journal published at the > University of Karlsruhe, Germany: > > HYLE. An International Journal for the Philosophy of Chemistry > http://www.uni-karlsruhe.de/~philosophie/hyle.html > > HYLE is dedicated to all philosophical aspects of chemistry. Detailed > informations concerning scientific concept, subscription, and > contributing to HYLE are available on the homepage. > The former issues (1.1995, 2.1996) as well as a preview of 3.1997 are > available. > There is also a Collected Bibliography "Philosophy of Chemistry" (more > than 1500 titles!) including articles on the history of theories, ideas, > and concepts of chemistry. > Web sites containing related links, new publications, and current > activities in the philosophy of chemistry are in progress. (Please mail > anything of interest to me). > > Regards, > Joachim Schummer > > > ------------------------------------------------------------ > Dr. Joachim Schummer > Institute of Philosophy, University of Karlsruhe > Postfach 69 80, D-76128 Karlsruhe, GERMANY > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > > From jstewart@iti2.net Fri Apr 11 21:35:35 1997 Received: from cougar.iti2.net for jstewart@iti2.net by www.ccl.net (8.8.3/950822.1) id UAA08603; Fri, 11 Apr 1997 20:57:52 -0400 (EDT) Received: from gj1-15.iti2.net (gj1-15.iti2.net [208.141.145.15]) by cougar.iti2.net (8.8.5/8.7.3) with SMTP id SAA20385 for ; Fri, 11 Apr 1997 18:59:52 -0600 Message-Id: <3.0.16.19691231170000.2d7fec12@iti2.net> X-Sender: jstewart@iti2.net (Unverified) X-Mailer: Windows Eudora Pro Version 3.0 (16) Date: Fri, 11 Apr 1997 17:57:46 -0600 To: CHEMISTRY@www.ccl.net From: "James J. P. Stewart" Subject: Analytical CI gradients in semiempirical programs Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To reply again re Dr Pachkovsky's observations: The "stationary point" he reports yields a heat of formation of 178.33025 kcal/mol and a gradient norm of over 1 kcal/mol/A. Geometry optimization results in a similar geometry, reported by me earlier, with a H.o.F. of 178.32945, and a gradient norm of 0.09 kcal/mol/A. The geometry at 178.33025 kcal/mol is not a stationary point, for two reasons. First, it is 0.0008 kcal/mol above the nearby "stationary point", and second, as Dr Pachkovsky points out, the "stationary point" is, in fact, a hilltop. The difference in energy of the two geometries is reponsible for the large GNORM reported by Dr Pachkovsky. When I attempted to reduce the GNORM below 0.09 kcal/mol/A, the geometry changed so as to lower the energy by a few tens of kcal/mol. That the active space is incomplete can readily be shown by rerunning the job with C.I.=4. This results in a large decrease in energy. Dr Pachkovsky is correct in that the space is "complete" as far as CI and gradient calculations are concerned, but because the effect of increasing the size of the active space has a profound effect on the results, the calculation is as useful as a single point calculation on an arbitary geometry. The fact that the gradient could be lowered to less than 0.1, in accordance with Dr Pachkovsky's criterion, demonstrates the falsity of the statement "This is not a legitimate reason for a breakdown of analytical gradients." Now to the program itself. Dr Pachkovsky's data set contains the keyword PLCRT=0.0000001, which is not a keyword of MOPAC 93 or MOPAC 7. This suggests that the program being used by Dr Pachkovsky was modified after it was received from QCPE. While MOPAC 93, Revision 2 is, as Dr Pachkovsky suggests, the "latest and greatest", it is not invulnerable to damage caused by changing the source code. This might be the reason for the differences in results. In case there is any doubt about the validity of Liotard's analytical derivative method, here is a re-calculation of Dr Pachkovsky's system in which the system is constrained to be planar. Users of MOPAC 93, Revision 2, are invited to repeat this calculation. And now that I am heading off to San Francisco, I beg leave to back out of any further discussion on this topic. Jimmy Stewart SUMMARY OF MNDO CALCULATION MOPAC 98.00 C6 H6 Fri Apr 11 18:40:14 1997 1SCF GRAD C.I.=2 ROOT=3 SINGLET PRECISE & T=1000000 MECI 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 178.329472 KCAL = 746.13051 KJ ELECTRONIC ENERGY = -3211.052760 EV STATE: SINGLET Ag CORE-CORE REPULSION = 2366.325464 EV GRADIENT NORM = 0.000567 DIPOLE = 0.00000 DEBYE SYMMETRY: D2h NO. OF FILLED LEVELS = 15 CONFIGURATION INTERACTION WAS USED IONIZATION POTENTIAL = 8.654580 EV MOLECULAR WEIGHT = 78.113 SCF CALCULATIONS = 1 COMPUTATION TIME = 0.413 SECONDS FINAL GEOMETRY OBTAINED CHARGE 1SCF GRAD C.I.=2 ROOT=3 SINGLET PRECISE & T=1000000 MECI C 0.00000000 0 0.0000000 0 0.0000000 0 0 0 0 -0.0603 C 1.38675637 1 0.0000000 0 0.0000000 0 1 0 0 -0.0609 C 1.54669847 1 119.6677872 1 0.0000000 0 2 1 0 -0.0609 C 1.38675161 1 119.6677106 1 0.0000000 0 3 2 1 -0.0603 C 1.38675663 1 120.6645001 1 0.0000000 0 4 3 2 -0.0609 C 1.38675212 1 120.6645308 1 0.0000000 0 1 2 3 -0.0609 H 1.09300947 1 119.6675465 1 180.0000000 0 1 2 3 0.0580 H 1.08399943 1 123.4960132 1 180.0000000 0 2 1 3 0.0621 H 1.08399997 1 116.8360371 1 -180.0000000 0 3 2 1 0.0621 H 1.09300943 1 119.6680004 1 180.0000000 0 4 3 2 0.0580 H 1.08399948 1 123.4959112 1 180.0000000 0 5 4 3 0.0621 H 1.08399988 1 123.4962036 1 180.0000000 0 6 1 2 0.0621 From ccl@www.ccl.net Sat Apr 12 01:35:38 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id AAA08916; Sat, 12 Apr 1997 00:57:37 -0400 (EDT) Received: from pasteur.sc.ucl.ac.be for drossart@cico.ucl.ac.be by bedrock.ccl.net (8.8.3/950822.1) id AAA03021; Sat, 12 Apr 1997 00:57:34 -0400 (EDT) Received: from default (drossart.cico.ucl.ac.be) by pasteur.sc.ucl.ac.be (5.x/SMI-SVR4) id AA15330; Sat, 12 Apr 1997 06:59:15 +0200 Message-Id: <334F15F1.3487@cico.ucl.ac.be> Date: Sat, 12 Apr 1997 06:56:17 +0200 From: DROSSART Claude Reply-To: drossart@cico.ucl.ac.be Organization: U.C.L.-CICO/Chop X-Mailer: Mozilla 3.0 (Win95; I) Mime-Version: 1.0 To: molecular-dynamics-news@mailbase.ac.uk, scheurwe@hq.nato.int, webtalk@teachers.net, safety@uvmvm.uvm.edu, chemistry@ccl.net Subject: 4.24.97 ESOR VI Content-Type: text/plain; charset=iso-8859-1; name="esor2cir.txt" Content-Transfer-Encoding: quoted-printable Content-Disposition: inline; filename="esor2cir.txt" Notes:- This message is being sent to multiple lists. - We attach the greatest value to Exhibit and Sponsorship opportuni= ties. - Please help us to publicize ESOR VI by forwarding and/or posting = this announcement on bulletin boards, list-servs, www sites, newsletters,= society publication calendars and your own distribution lists. Thank you for your interest, help and cooperation ! ESOR-VI ------- 6th European Symposium on Organic Reactivity All details on http://www.chim.ucl.ac.be/CHIM/ESOR.html (!case sensitive) Louvain-la-Neuve 24 - 29 July 1997 _______________________________________ The Catholic University of Louvain, located in the Belgian city of Louvai= n la Neuve, will host the next conference entitled "European = Symposium on Organic Reactivity". This will be the sixth edition of a ser= ies of successful meetings held in Paris (1987), Padova (1989), = G=F6teborg (1991), Newcastle-upon-Tyne (1993) and Santiago de Compostela= (1995). Location ________ Louvain-la-Neuve is located about 30 km south of Brussels in the french-s= peaking part of Belgium. = The Conference site will be part of the academic facilities of the Cathol= ic University of Louvain (U.C.L.). = Scientific Programme ____________________ The meeting will be devoted to all aspects of physical organic chemistry.= The conference programme will focus on three main topics : 1. Mechanisms and reactivity in organic, bioorganic and organometallic c= hemistry, including theoretical approaches 2. Photochemical and electron transfer activation processes 3. Molecular recognition and enzyme mechanism. The programme will include 12 plenary lectures, two parallel sessions wit= h their own invited lectures. A limited number of oral = presentations will be selected among the submitted contributions. = Two separate poster sessions are planned on Friday afternoon and Monday a= fternoon with comfortable discussion times. The Journal of Physical Organic Chemistry will devote an issue to the pub= lication of proceedings of the Symposium. Active participants are invited= to submit their communications as short papers (4 pages in the Journal) = to be included in this issue. Manuscripts (~10 pages) should be typed dou= ble-spaced; an original and three copies, each one accompanied by artwork= should be supplied. They will be collected during the symposium and will= be evaluated by reviewers. Plenary lectures ________________ Twelve well-known scientists hace agreed to give Plenary Lectures on the = following topics : V. Balzani,University of Bologna, Italy, Supramolecular photochemistry. S.J. Benkovic,The Pennsylvania State University, USA, Perspective on biocatalysis. F. Diederich,Swiss Federal Institute of Technology, Zurich, From supramolecular chemistry to medicinal chemistry. J.B. Engberts,University of Groningen, The Netherlands, Vesicles formed from synthetic amphiphiles. = Fusogenic behavior and applications as drug carrier systems. J. Fr=E9chet,California University - Berkeley, USA, Designing for novel macromolecular architectures:from concept to applica= tions. B.Giese,University of Basel, Switzerland, Reactivity of DNA radicals. Y. Kishi,Harvard University, USA, Synthetic studies in the field of natural product chemistry. H. Mayr,Technische Hochschule Darmstadt, Germany, Linear free enthalpy relationship : a powerful tool for the design of or= ganic or organometallic syntheses. R. Noyori,Nagoya University, Japan, Asymmetric hydrogenation : mechanistic aspects. M. Poliakoff,University of Nottingham, U.K., Intermediates in organometallic chemistry. P. von Rague Schleyer,University of Erlangen-N=FCrnberg, Germany, Organic reactivity and computational chemistry. I. Willner,The Hebrew University of Jerusalem, Israel, Electroenzymes, photoenzymes and command surfaces - Tailored assemblies = for optobioelectronic = devices. Invited Lectures: two parallel sessions A & B ________________ Session A C. Amatore (Ecole Normale Sup=E9rieure, France), Homogeneous catalysis by= Palladium complexes and electrochemistry. P. Chen (E.T.H. Zurich, Switzerland), A physical organic journey from car= benes and biradicals to drug design and catalysis. = J.P. Guthrie (Western Ontario University, Canada), Predicting the rates o= f organic reactions: a simple model using multidimensional Marcus theory.= P.M. Maitlis (Sheffield University, UK), New explorations in metal cataly= sed reactions. A.-F. Noels (Universit=E9 de Li=E8ge, Belgium), From olefin cyclopropanat= ion to olefin metathesis through catalyst engineering. Applications to fi= ne organic synthesis and to polymer chemistry. H.-U. Siehl (Ulm Universit=E4t, Germany), New results on quantum chemical= and experimental NMR investigations of carbocations. = S. Steenken (Max Planck Institut M=FClheim, Germany), Generation of carbe= nium ions by protonation of photochemically produced carbenes and ylides = - their reactivities with nucleophiles. O. Wennerstr=F6m (Chalmers Univ.Gothenburg, Sweden), Can one photon rearr= ange many cis double bonds ?. M. Yanez (Universidad Autonoma de Madrid, Spain), Some anomalous reactivi= ties in the gas phase. An MO theory rationalization. Session B E. Baciocchi (Univ.Roma la Sapienza, Italy), Mechanistic aspects of oxida= tion reactions promoted by cytochrome P-450 and peroxydases. D.R. Boyd (Queens University Belfast, North Ireland), Asymmetric oxidatio= n: the dioxygenase-catalysed route. N.E. Geacintov (New-York University, USA), Reactivities of mutagenic meta= bolites of polycyclic aromatic hydrocarbons with DNA: structural, photoch= emical and biological consequences. J.F. Kirsch (California University - Berkeley, USA), Genetic engineering = approaches to enzyme design and mechanistic analysis. = A. Marquet (Universit=E9 Paris 6, France), In vivo formation of C-S bonds= : radical chemistry under reducing-conditions. J. P=E9ri=E9 (Universit=E9 de Toulouse, France), Glycolytic enzymes: mech= anistic studies and posible targets for new leads against parasitic disea= ses. = D.N. Reinhoudt (Twente Universiteit, The Netherlands), Aspects of supramo= lecular chemistry. J.P. Richard (University at Buffalo, USA), Mechanistic imperatives for en= zymatic catalysis of aldol condensation and aldose-ketose isomerization r= eactions. Social Events _____________ The social programme for Conference participants includes the following e= vents : Thursday : Welcome drink and get-together sandwich buffet at lunchtime Thursday evening : Concert Friday evening : Belgian Cheese and Beer party at the end of the poster s= ession Sunday afternoon : Excursion to Brussels (New Art Horta, exhib.P.Delvaux,= brewery) Monday evening : Conference Dinner A Programme for accompanying participant has been arranged for the whole = conference period. = Have a trip into Belgium by: http://belgium.fgov.be http://W3.win-uk.net/~belganet Registration fees ( BEF Belgian francs) = _________________ -before April 15, Normal 10 000, Industry 15 000, Student 5 000, Accompan= ying partic. 2 000 -after April 15, Normal 12 500, Industry 18 000, Student 6 000, Accompany= ing partic. 2 000 Acomodations ____________ Hotel reservation will be handled by LD Organisation (Mrs Lydie Differdin= g) route de Blocry 55, 1348-Louvain la Neuve (Belgium), tel & fax: 32-(0)10= =2E454777, Email: lydie.differding@skynet.be Details are on Esor Webpage. Organizing Committees _____________________ Local Organizing committee -------------------------- Chairmen :Prof. J. Fastrez and Prof. L. Ghosez (U.C.L., Louvain la Neuve)= Conference Secretary :Prof. M. Devillers (U.C.L., Louvain la Neuve) Administration :Ing. C. Drossart (U.C.L., Louvain la Neuve) Members : = Dr. O. B Nagy (U.C.L., Louvain la Neuve) Prof. P. De Clercq (R.U.G., Gent) Prof. F. De Schryver (K.U.L., Leuven) Prof. L. Hevesi, (F.U.N.D.P., Namur) Prof. F. Kirsch-Demesmaeker (U.L.B., Brussels) Prof. A. Laschewsky (U.C.L., Louvain la Neuve) Prof. J. Marchand-Brynaert (U.C.L., Louvain la Neuve) Prof. J.-P. Soumillion (U.C.L., Louvain la Neuve) International Advisory Committee -------------------------------- Prof. P. Ahlberg (Chairman, G=F6teborg, Sweden) Dr. M. Eckert-Maksic (Zagreb, Croatia) Prof. J. Engberts (Groningen, Netherlands) Dr. R. Leis (Santiago de Compostela, Spain) Dr. H. Maskill (Newcastle upon Tyne, England) Prof. R. More O'Ferrall (Dublin, Ireland) Prof. P. M=FCller (Gen=E8ve, Switzerland) Prof. M. Page (Huddersfield, England) Prof. Z. Rappoport (Jerusalem, Israel) Prof. M.-F. Ruasse (Paris, France) Prof. G. Scorrano (Padova, Italy) Prof. U. Siehl (Ulm, Germany) Sponsorship ----------- Universit=E9 catholique de Louvain Beun de Ronde B.V., Benelux D.S.M. Research, The Netherlands EG & G Instruments, Benelux (exhibitor) Eurobug Computers Belgium Exxon Chemical Europe FUJI Film Belgium - Cin=E9bel Wavre Belgium Group Tessenderlo Chemie Belgium Institut de Recherche P.FABRE, France Interbrew Janssen Pharmaceutica Research Foundation, Belgium Merck-Belgolabo, Belgium Procter & Gamble Sigma-Aldrich-Fluka, Belgium (exhibitor) Thermo Separation Products Belgium (T.S.P.) Union Chimique Belge VEL Belgium For further information, please refer to the Scientific Secretariat of th= e Conference : Prof. M. Devillers,ESOR-VI Conference Secretary Catholic University of Louvain Laboratory of Inorganic and Analytical Chemistry 1 place Louis Pasteur, B-1348 Louvain la Neuve , Belgium Tel. : 32-10 47 28 27 Fax : 32-10 47 28 36 e-mail : devillers@inan.ucl.ac.be or get a moment to see our page maintained by Claude Drossart at: http://www.chim.ucl.ac.be/CHIM/ESOR.html To receive the Application Form for this Symposium, please print and fill= in the following form, send it to = the Conference Secretary ( or an Email with the same information). DO NOT SEND YOUR REPLY TO THE LIST ! _______________________________________________________________ Title : Prof. - Dr. - Mr. - Mrs. (circle when applicable or cross = out useless mention) Name : = ____________________________________________________________ First Name : = ____________________________________________________________ Institution : = ____________________________________________________________ Address : = ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ tel:_________________ fax:_____________________ e-mail:__________________________________________ I intend to present a short contribution preferably as oral presentation = preferably as a poster = I have no preference between oral and poster presentation = From lestaw.k.bieniasz@uni-tuebingen.de Mon Apr 14 12:36:12 1997 Received: from outmail.zdv.uni-tuebingen.de for lestaw.k.bieniasz@uni-tuebingen.de by www.ccl.net (8.8.3/950822.1) id MAA24993; Mon, 14 Apr 1997 12:06:30 -0400 (EDT) Received: from by outmail.zdv.uni-tuebingen.de (4.1/ZDV-Uni-Tuebingen-1.0) id AB14882; Mon, 14 Apr 97 18:06:12 MES Received: from textserv.zdv.uni-tuebingen.de by mailserv.uni-tuebingen.de with SMTP (PP); Mon, 14 Apr 1997 18:05:29 +0200 Received: (from coibi01@localhost) by textserv.zdv.uni-tuebingen.de (8.6.12/8.6.12) id SAA42046; Mon, 14 Apr 1997 18:05:25 +0200 Date: Mon, 14 Apr 1997 18:05:22 +0200 (MSZ) From: "Lestaw K. Bieniasz" To: chemistry@www.ccl.net Subject: computational chemistry Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Tuebingen, 14.04.97 Dear Computational Chemists, I am new to this list, so please excuse me if questions similar to those asked below have already been discussed. I need very much your help and advice. Let me first introduce myself. For about 18 years my research has been associated with the computer modelling of the transient experiments in electrochemical kinetics. Briefly speaking this usually consists in solving sets of reaction-diffusion partial differential equations with various complications. I think my work has evolved from something one might classify as applications of various computational methods to very concrete electrochemical problems, to a more general approach, in which I am trying to: (a) Design universal computational strategies aplicable to a large class of electrochemical kinetic problems. (b) Pay more attention to the analysis of the computational methods themselves, having in mind particular requirements of the electrochemical kinetics. (c) Better understand various rational procedures and reasoning processes that are used in electrochemical kinetics, with the aim to enable automating these processes as much as possible, and represent them in the form of computer algorithms. (d) Elaborate a comprehensive problem-solving environment for electrochemical kinetic simulations, which apart from considering many example problems, involves also elements of algorithms/software design and pure programming. I have to say I have never thought of how to formally classify the above area of investigations, and I was quite satisfied with the fact that the reearch was interesting, seemingly modern and potentially very promising for the future, if one takes into account the enormous recent progress in computing technology. I also did not have much difficulties with publishing the results of my work, which additionally reinforced my good feeling that I have chosen the right direction. Unfortunately I am beginning to encounter criticism from the side of several chemists in my environment, who say that what I am doing is not electrochemistry, because there is so much numerical mathematics and computational science in my works. It seems that most electrochemists think that one needs to solve very specific electrochemical problems (like finding out what the mechanism of some reaction is, for example) in order to make progress in electrochemistry. They don't notice that one might also make a progress by making it possible that many tedious operations that the electrochemists had so far to do by hand, can now be done easily and rapidly by means of specially designed computer programs. They don't seem to notice that certain traditional research paradigms do not longer make much sense (for example, publishing long derivations for some kinetic models in the situation when a properly designed program might even create a whole paper automatically). These problems have drawn my attention to the issue of how to classify and better justify my work, and here go my questions: (1) My first idea was to say that I am doing computational chemistry. By analogy with computational physics which practically includes everything that has to do with physics and computers simultaneously, I would expect that my area of investigations might be called computational electrochemistry. Logically, if computational chemistry is now a part of chemistry, then I might keep saying that my area of interest belongs to electrochemistry. How much I was mistaken, though! Most of the computational chemists seem to put an equality sign between quantum mechanical calculations and computational chemistry, as if there existed no other possible uses of computers in chemistry. For example, the Journal of Computational Chemistry publishes almost exclusively quantum mechanical stuff. This fact was even reflected in one of the first definitions of computational chemistry cited in the preface to "Reviews of Computational Chemistry", vol. 1: "Use of molecular orbital theorems to determine structure and properties of molecules". Fortunately, the editors of this series officially accept a more elastic definition, and in vol. 2 they write: "The quantitative modelling of of chemical phenomena by computer-implemented techniques is how we view the scope of the field, so it includes practically all aspects of chemical research that are expedited or rendered practical by computers". However, in the entire set of reviews (7 volumes) I have managed to trace down only one article mentioning briefly some chemical kinetic simulation program. The entire huge area of kinetic modelling seems therefore not to exist in the consciousness of the computational chemists, as a part of their area. I would be glad to know what you, the CCL subscribers, think about this. (2) After thinking for a while about point (1) I have started to have some doubts, though. It might be that I do not precisely understand the meaning of the word "computational", but for me it seems to mean something close to "numerical calculations", whereas computers can do much more. For example, they can do logical operations, largely used in AI methods, e.g. in expert systems. Also, neural networks are becoming increasingly popular in solving chemical problems, not necessarily computational, but perhaps "intellectual", such as pattern recognition, signal processing, machine learning for chemical purposes. I feel a more general term like "computer-aided chemistry" would be more adequate to describe the current developments at the junction computers+chemistry. What do you think? (3) To further extend point (2), I'd like to quote Allen Newell, an AI expert [cf. D.G.Bobrow and P.J.Hayes, Artif. Intelligence 25(1985)3.]: "We should, by the way, be prepared for some radical, and perhaps surprising, transformations of the disciplinary structure of science (technology included) as information processing pervades it. In particular, as we become more aware of the detailed information processes that go on in doing science, the sciences will find themselves increasingly taking a metaposition, in which doing science (observing, experimenting, theorizing, testing, archiving,...) will involve understanding these processes, and building systems that do the object-level science." Isn't this what is happening now? Unfortunately, Allen Newell was not a chemist, so that I can't use this argument to convince chemists. Does anybody of you know about similar opinions being expressed by chemists? If possible, by prominent chemists? I'd be happy to know (references or addresses, please!) Or perhaps I am wrong, and even you, the declared computational chemists, do not share the above opinion, and you rather prefer to put clear dividing lines between all chemical and computational aspects of the computational chemistry, seeing only applications of computational science to chemistry, instead of a new emerging area that combines both aspects? Do you use to say, "before lunch we shall solve some chemical problem, and afternoon we shall work a litle on numerical methods" ? (4) By the way, do you know any papers, materials, internet resources, etc. devoted to the predictions of how the use of computers in chemistry (and in other natural sciences) may look like in the nearest decades? I'd like to find such predictions. (5) I wonder how those of you, who may possibly develop chemical expert systems, classify your research. Do you think that a research on what can be regarded as sound reasoning in chemistry is a subject belonging to chemistry? Or to computational science? What do the referees of your research proposals, and sponsors think about it? I hope I am not taking too much of your (computational) time. Yours sincerely L.Bieniasz *-------------------------------------------------------------------* | Dr. Leslaw Bieniasz | | temporary address: (3rd April 1997 - 31st August 1997) | | Institut fuer Organische Chemie, Universitaet Tuebingen | | Auf der Morgenstelle 18, 72076 Tuebingen, Germany. | | E-mail: lestaw.k.bieniasz@uni-tuebingen.de | *-------------------------------------------------------------------* | permanent address: | | Institute of Physical Chemistry of the Polish Academy of Sciences,| | Molten Salts Laboratory, ul. Zagrody 13, 30-318 Cracow, Poland. | | E-mail: nbbienia@cyf-kr.edu.pl | *-------------------------------------------------------------------* From ccl@www.ccl.net Tue Apr 15 12:36:24 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id MAA02191; Tue, 15 Apr 1997 12:29:40 -0400 (EDT) Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by bedrock.ccl.net (8.8.3/950822.1) id MAA03853; Tue, 15 Apr 1997 12:29:37 -0400 (EDT) Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA14703 (5.65c/IDA-1.4.4 for ); Tue, 15 Apr 1997 18:29:21 +0200 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA13198; Tue, 15 Apr 97 19:26:57 +0200 Date: Tue, 15 Apr 97 19:26:57 +0200 From: Herbert Homeier t4720 Message-Id: <9704151726.AA13198@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net, chem-comp@mailbase.ac.uk, molecular-dynamics-news@mailbase.ac.uk, spectroscopy-group@mailbase.ac.uk, phocet-l@uva.nl Subject: 1997, 09: (de) Elektronen- und Vibrations"uberg"ange in Metallkomplexen - Theorie und optische Spektren Reply-To: joachim@theochem.uni-duesseldorf.de Dear colleague, the following announcement might be of interest for you. It is also available online at URL: http://www.chemie.uni-regensburg.de/pub/elmau3/elmau/elmau.html I apologize if you receive this message several times, since it has been sent to various mailing lists. Yours sincerely Herbert Homeier -------------------------------------------------------------- Priv.-Doz. Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg, D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX: +49-941-943 4719/+49-941-943 2305 email: herbert.homeier@na-net.ornl.gov WWW: http://www.chemie.uni-regensburg.de/~hoh05008 ---------------------------------------------------------------------- Elektronen- und Vibrations"uberg"ange in Metallkomplexen - Theorie und optische Spektren - Dritter Workshop: 28.9. bis 2.10.97 Schlo_ Elmau, Oberbayern Prof. Dr. Hartmut Yersin Priv.-Doz. Dr. Joachim Degen Universit"at Regensburg Heinrich-Heine- Institut f"ur Physikalische Universit"at D"usseldorf und Theoretische Chemie Institut f"ur Theoretische Chemie D-93040 Regensburg D-40225 D"usseldorf Telefax: 0941 943 4488 Telefax: 0211 81 13466 Telefon: 0941 943 4464 Telefon: 0211 81 13208 Metallkomplexe werden zunehmend in Zusammenhang mit photochemischen und photophysikalischen Anwendungen diskutiert. Als Beispiele seien die Photoresist-Technologie bei der Chip-Herstellung, optische Schalter und Speicher, die photochemische Ausnutzung der Sonnenenergie, neue Photovoltaic-Systeme, die Antitumortherapie, supra-molekulare Systeme, sowie die heterogene Katalyse und Hochtemperatur-Supraleitung genannt. Bevor ein breiter technologischer Einsatz mvglich ist, sind allerdings noch wesentliche Fragen zu kl"aren, die insbesondere die Eigenschaften der beteiligten elektronischen Zustdnde betreffen, denn diese bestimmen weitgehend z.B. das photochemische Verhalten. In j"ungster Zeit lassen sich jedoch durch den Einsatz von Methoden der Spektroskopie, der Quantentheorie sowie numerischer Verfahren Einblicke gewinnen, aufgrund derer eine gezielte Pr"aparation von Substanzen mit den gew"unschten Eigenschaften m"oglich wird. Derartige L"osungsans"atze finden bisher noch nicht die angemessene Resonanz. Die beiden ersten Workshops 1993 mit 25 und 1994 mit "uber 30 Teilnehmern unter starker internationaler Beteiligung erwiesen sich als so erfolgreich, da"s aufgrund neuester Entwicklungen sowohl auf theoretischer als auch experimenteller Seite f"ur 1997 eine weitere Veranstaltung geplant ist. Diese hat zum Ziel, ein wissenschaftliches Forum zu schaffen, auf dem die obengenannten Fragestellungen diskutiert werden. Dieses Forum soll besonders M"oglichkeiten f"ur individuelle Kontakte zwischen international anerkannten Wissenschaftlern aus dem In- und Ausland mit Diplomanden und Doktoranden bieten. Auf gro"sen Konferenzen ist dies kaum erreichbar. Das Schlo"s Elmau liegt in 1000 m H"ohe sehr ruhig am Fu"se der Wettersteinspitze, ca. 20 km von Garmisch-Partenkirchen entfernt. Die Wahl des Tagungsortes wird zweifellos zu einer verbindlichen Atmosph"are beitragen. Die Tagungsgeb"uhr betrdgt 80,- DM, f"ur Studenten 40,- DM. Die Kosten f"ur die Unterbringung mit Vollpension betragen 165,- DM pro Person/Nacht im DZ bzw. 195,- DM im EZ. Diplomanden und Doktoranden erhalten vom Freundeskreis der Elmau e.V. einen Zuschu"s von 50,- DM/Nacht. Note: Participants from foreign countries can probably obtain some financial support. The number of (active) participants is restricted to 30-40 persons. Programm Sonntag, 28.9.1997: Anreise (ab 16 Uhr) 18:30 Abendessen, Begr"u"sungsabend Montag, 29.9.1997 bis Mittwoch, 1.10.1997: Vortr"age und Posterpr"asentationen Donnerstag, 2.10.1997: Vortr"age, Mittagessen, Abreise Bitte senden Sie die beiliegende Anmeldung m"oglichst umgehend, sp"atestens bis zum 30. Juni 1997 (Deadline) an eine der angegebenen Adressen: Prof. Dr. Hartmut Yersin Priv.-Doz. Dr. Joachim Degen Universit"at Regensburg Heinrich-Heine- Institut f"ur Physikalische Universit"at D"usseldorf und Theoretische Chemie Institut f"ur Theoretische Chemie D-93040 Regensburg D-40225 D"usseldorf Telefax: 0941 943 4488 Telefax: 0211 81 13466 Telefon: 0941 943 4464 Telefon: 0211 81 13208 Bitte legen Sie der Anmeldung ein Abstract (maximal eine Seite) in englischer Sprache bei. Bitte achten Sie auf eine gute technische Qualit"at. Anmeldung Anmeldung zum dritten Workshop auf Schlo"s Elmau. 28.9. bis 2.10.97 Anmeldetermin - Deadline 30.06.97. The number of (active) participants is restricted to 30-40 persons. Vorname, Name Adresse Anreise am: Abreise am: mit (Bahn/PKW): EZ/DZ (ggf. mit wem): Titel: Poster / Kurzvortrag Datum, Unterschrift -------------------------------- end of message ------------------------------------