From schiffer@h1tw0036.hoechst.com Tue Aug 26 03:20:06 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id DAA23358; Tue, 26 Aug 1997 03:12:28 -0400 (EDT) Received: by backup.hoechst.com id JAA08004; Tue, 26 Aug 1997 09:08:21 +0200 Received: from unknown(134.81.76.36) by backup id sma007979; Tue Aug 26 09:07:40 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA23379; Tue, 26 Aug 1997 09:11:09 +0200 Message-ID: <3402818D.41C6@h1tw0036.hoechst.com> Date: Tue, 26 Aug 1997 09:11:09 +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: Ahmed Bouferguene CC: Computational Chemistry List Subject: Re: CCL:Breakdown of Born-Oppenheimer approx. References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Ahmed Bouferguene wrote: > > Hi all, > > Does anybody know a good reference dealing with the limitations of > Born-Oppenheimer approximation and the way(s) used to solve such a > problem ? > > Thanks all. > > Ahmed Bouferguene Hi Ahmed, there is a very good and readable reference by Brian Sutcliffe about that subject. A rigorous mathematical analysis has been given a few years ago by Combes, Duclos and Seiler. But I am not aware of any recent calculations using adiabatic or non-adiabatic corrections to the BO potential energy surface of molecules. May be some one else know something about that. It would be interessting to hear about it on the list. Here are the above mentioned references : J. M. Combes, P. Duclos, R. Seiler The Born-Oppenheimer Approximation in : G. Velo, A. S. Wightman (eds.), Rigorous Atomic and Molecular Physics, Plenum Press, New York 1981, pp. 185-212 (NATO Adv. Study Inst. Series, B 74 ) B. T. Sutcliffe The Nuclear Motion Problem in Molecular Physics Advances in Quantum Chemistry 28 (1997) 65-80 I hope, this helps a bit. 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@CRT.hoechst.com From herrmann@hermes.informatik.uni-stuttgart.de Tue Aug 26 05:20:08 1997 Received: from ifi.informatik.uni-stuttgart.de for herrmann@hermes.informatik.uni-stuttgart.de by www.ccl.net (8.8.3/950822.1) id EAA23799; Tue, 26 Aug 1997 04:56:52 -0400 (EDT) Received: by agamemnon.informatik.uni-stuttgart.de with ESMTP; Tue, 26 Aug 1997 10:56:14 +0200 (MET DST) Received: (from herrmann@localhost) by odysseus.informatik.uni-stuttgart.de (8.8.5/8.8.5) id KAA14037; Tue, 26 Aug 1997 10:56:13 +0200 (MET DST) Date: Tue, 26 Aug 1997 10:56:13 +0200 (MET DST) Message-Id: <199708260856.KAA14037@odysseus.informatik.uni-stuttgart.de> From: Frank Herrmann To: mao@csb0.IPC.PKU.EDU.CN CC: CHEMISTRY@www.ccl.net Subject: previous mail: missing links Dear FengLou, I mixed up two Web-Pages. I added now the missing "COMPUTER SCIENCE AND MATHEMATICS" section to my Homepage. Sorry for the inconvenience. Regards, --------------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/herrmann.html --------------------------------------------------------------------- - Future is alterable but unknown - - Past is known but unalterable - --------------------------------------------------------------------- From tp@elptrs7.rug.ac.be Tue Aug 26 05:24:10 1997 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.8.3/950822.1) id EAA23747; Tue, 26 Aug 1997 04:31:43 -0400 (EDT) Received: from localhost by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA20038; Tue, 26 Aug 1997 10:30:14 +0200 Date: Tue, 26 Aug 1997 10:30:14 +0200 (DFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: Relative heat of stabilization differences Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Please allow me to ask you concering relative heat of stabilization differences of surface bonded carbenium ions related to the corresponding gas-phase carbenium ions. I need your insight on this problem VERY urgently, and certainly I will summerize if there is even slight demand. Perhaps, the question I want to ask you has been already addressed in the computational chemistry field, but I can not reach the information. Consider the following surface bounded carbenium ions, C-C-C C-C-C-C | | O O /+\ /+\ Al Si Al Si [ C-C(+)-C ]s [ C-C(+)-C-C ]s which are usually formed by the protonation of propylene or butene, i.e., C=C-C + [H(+)]s ---> [ C-C(+)-C ]s C=C-C-C + [H(+)]s ---> [ C-C(+)-C-C ]s where the "[ ]s" means the species on the catalyst surface. The catalyst considered here would be any kind of zeolites, say HZSM5, HY...etc, which are activated by Bronsted acidic site, [H(+)]s. I'm doing some kinetic modelling work for reactions containing those surface carbenium ions by relating to their gas-phase carbenium ions, since the thermochemical data of gas-phase ones are available, while surface ones are dependent on catalysts. If one consider the amount of heat stabilization from the gas-phase carbenim ions to the surface bonded ones due to the cartalyst, i.e., q1 = Delta_H_f( C-C(+)-C, gas-phase ) - Delta_H_f( C-C(+)-C, surface bonded) q2 = Delta_H_f( C-C(+)-C-C, gas-phase ) - Delta_H_f( C-C(+)-C-C, surface bonded) Obviously the q1 and q2 should be positive, since the surface carbenium ions are more stable than gas-phase ones. Here the Delta_H_f means the heat of formation. It is also expected that the value of the q1 and q2 will vary with different catalysts, depends on the acidic strenth of catalyst. My question is, if the catalyst and reaction temperature are fixed, are the values of the q1 and q2 would be the same? In other words, are the values of the amount of heat stabilization from the gas-phase carbenim ions to the surface bonded ones due to the cartalyst also vary depending on the structure or molecular weight(or whatever) of the carbenum ions? So far, some researchers in our field have assumed that the the value of the amount of heat stabilization would be more or less independent on the surface carbenium ions, so that q1 equals to q2 in the example of this message. But it seems this assumption does not work in my case. If the amount of heat stabilization varies with different carbenium ions, what would be the major factor to make this difference you think?? Any suggestion/advice/information(articles, books...) would be GREATLY appreciated. Thank you very much in advance Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From youngd2@mail.auburn.edu Tue Aug 26 09:20:14 1997 Received: from mallard.duc.auburn.edu for youngd2@mail.auburn.edu by www.ccl.net (8.8.3/950822.1) id IAA24623; Tue, 26 Aug 1997 08:36:47 -0400 (EDT) Received: from wood.mail.auburn.edu by mallard.duc.auburn.edu (SMI-8.6/SMI-SVR4) id HAA26571; Tue, 26 Aug 1997 07:36:46 -0500 Received: from localhost by wood.mail.auburn.edu (SMI-8.6/SMI-SVR4) id HAA12949; Tue, 26 Aug 1997 07:36:45 -0500 Date: Tue, 26 Aug 1997 07:36:44 -0500 (CDT) From: David Young X-Sender: youngd2@wood2 To: chemistry@www.ccl.net Subject: HF Limit Summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Thank you, to all that replied about the HF limit. The references that were given pointed me to answers to all but one of my questions. Here is a summary of the replies received. The reference that I have still not found is the rigorous proof of why single determinant calculations in the infinite basis set limit converge to an incorrect energy (the error is called the correlation energy). I did track down a 1951 paper mentioning that this proof had not been achieved at that time. It is T. Kato Trans. Amer. Math Soc. 70, 212 (1951) Dave Young youngd2@mail.auburn.edu ------------------------------------------------------------------------ The original question: I've searched a number of sources and not come up with anything, so I'm hoping someone can send me a reference or point me in the right direction. What I am looking for is a proof of the existence of the Hartree-Fock limit. Is it possible that this is an observed result for which no derivation has ever been done? Dave Young youngd2@mail.auburn.edu ------------------------------------------------------------------------ From: david heisterberg Kato proved that the hamiltonian is bounded below, at least, I think, for molecular cases, so that establishes that there is a lower limit to the energy. Is that what you're asking? Dave Heisterberg ------------------------------------------------------------------------ From: RSTOLOW@PEARL.TUFTS.EDU Dave, Is it the Variation Theorem that you are seeking? If so, see: Ira N. Levine, "Quantum Chemistry", Fourth Edition, Prentice Hall, 1991, Chapter 8. Bob Stolow Department of Chemistry Tufts University Medford, MA 02155 e-mail: rstolow@emerald.tufts.edu ------------------------------------------------------------------------ From: Georg Schreckenbach Hi Dave, maybe I don't understand your question right, but isn't the HF limit defined as the exact -- in contrast to approximate, by means of basis functions -- solution of the HF equations? In that case, I don't think a proof would be required, or would it ? (i.e., you are only left with the problem that solutions must exist at all, but this is a fairly esotheric question, from the point of view of quantum chemistry or solid state physics) Further, it follows from vector algebra that any function can be represented by a complete set of functions for this space. Thus, you must only make sure that your basis set converges to a complete set. This should be given, for instance, for simple Gaussians or Slaters situated on just one center (plane waves are another example of such a set). I would like to see your summary -- whether the above is worth two cents of it or mothing ... Regards, Georg -- ============================================================== Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ ============================================================== ------------------------------------------------------------------------ From: David Woon The HF limit is a direct implication of the variation principle, i.e., the HF wavefunction is a variational wavefunction, possessing a rigorous upper bound. Dave Woon David E. Woon | woon@hecla.molres.org Molecular Research Institute | 845 Page Mill Road | (650)424-9924 (voice) Palo Alto, CA 94304 | (650)424-9501 (fax) ------------------------------------------------------------------------ From: "Nathan A. Baker" Isn't the proof of the Hartree-Fock limit simply the proof of the validity for a expansion of a function in terms of a complete set? Pinsky describes this in terms of Parseval's theorem in his book "Partial Differential Equations and Boundary-Value Problems with Applications, 2nd ed." on page 20. In other words, we postulate that some trial function, a linear combination of n basis functions, is the solution to the Schrodinger equation. If the n basis functions form a complete set (usually infinite), then some linear combination of these (as n goes to infinity) is the solution to the Schrodinger equation. The difference between the true solution and the linear combination is called the mean squared convergence, which goes to zero in the limit of a complete set. This probably could have been stated better, but I think I conveyed the general gist. ----------------------------------------------- Nathan Baker * baker@terminator.chem.uiowa.edu HELP! MY TYPEWRITER IS BROKEN! -- E. E. CUMMINGS ----------------------------------------------- ------------------------------------------------------------------------ From: Patrick Cassam-Chenai Dear Dave, Check the review paper by M. Defranceschi and C. Le Bris, J. Math. Chem. 21, p.1-30 (1997) on this and related topics. You'll find the refs. of the proof you're after. It is not indeed as simple as Nathan Baker has written. Patrick Cassam-Chenai Laboratoire d'Etude Theorique des Milieux Extremes, Ecole Normale Superieure, 24 rue Lhomond, 75231 PARIS Cedex 05, France Tel. (33)/(0) 1 44 32 34 70 Fax. (33)/(0) 1 44 32 39 92 ------------------------------------------------------------------------ From: "Dr. Heinz Schiffer" Hi David, if I understand you correctly, then there are 2 questions. The 1st is the one about the existence of solutions of the Hartree-Fock equations (do they have any solution at all !). The 2nd is about convergence of basis set expansions. The 1st questions might be answered with yes (but not conclusively, as far I understand ), see e.g. Elliott H. Lieb, Barry Simon The Hartree-Fock Theory for Coulomb Systems Commun. math. Phys. 53 (1977) 185-194 Elliott H. Lieb, Barry Simon On solutions to the Hartree-Fock problem for atoms and molecules J. Chem. Phys. 61(2) (1974) 735-736 G. Fonte, R. Mignani, G. Schiffrer Solution of the Hartree-Fock Equations Coomun. math. Phys. 33 (1973) 293-304 The 2nd question is very difficult to answer. People like Bob Hill, John D. Morgan, and Werner Kutzelnigg had a hard time thinking of it, here a few references : Werner Kutzelnigg Theory of the Expansion of Wave Functions in a Gaussian Basis Int. J. Quantum Chem. 51 (1994) 447-463 John D. Morgan III The analytic structure of atomic and molecular wavefunctions and its impact on the rate of convergence of variational calculations in : M. Defranceschi, J. Delhalle (eds.), Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules, Kluwer, 1989, pp. 49-84 Robert Nyden Hill Rates of convergence and error estimation formulas for the Rayleigh-Ritz variational method J. Chem. Phys. 83(3) (1985) 1173-1196 Hope, this helps 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@CRT.hoechst.com ------------------------------------------------------------------------ From: "Dr. Bruno Manunza" Dear Dave, if you are looking for a mathematical proof of the variational theorem on which the Hartree-Fock theory is based, you may have a look to: H. Margenau, G.M. Murphy. The Mathematics of Physics and Chemistry. Van Nostrand. Toronto. 1956. The theorem is discussed in the chapter 11.18 (Quantum Mechanics-Variational Method). Bye 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: Richard Bone I believe that the answer given to you by Bruno Manunza is closer to what you need. Some of the other references broadcast to the list are pertinant to perturb- ation theory methods. Anyway, if I understand you right, you are looking for the theoretical proof that there is a "Hartree Fock Limit": i.e., that, in the limit of an infinite basis set, the lowest eigenvalue solution of the H-F equations converges from above. This is a feature of variational methods and was proved rigorously by MacDonald though I think that you might need to look up some discussion of the Rayleigh-Ritz "variational principle" in mathematics text books. See: J. K. L. MacDonald, Phys. Rev., 43, 830, (1933) Hope this is on the right track. Yours, Richard Bone ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Richard G. A. Bone, Ph.D. | | | Senior Computational Chemist | | | Proteus Molecular Design Ltd. | Tel: +44 (0)1625 500555 | | Lyme Green Business Park | Fax: +44 (0)1625 500666 | | Macclesfield, Cheshire | Email: rgab@proteus.co.uk | | United Kingdom SK11 0JL | Web: http://www.proteus.co.uk | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ------------------------------------------------------------------------ From g-recht@chem.nwu.edu Tue Aug 26 13:20:11 1997 Received: from mercury.chem.nwu.edu for g-recht@chem.nwu.edu by www.ccl.net (8.8.3/950822.1) id MAA25599; Tue, 26 Aug 1997 12:34:27 -0400 (EDT) Received: (from g-recht@localhost) by mercury.chem.nwu.edu (8.8.5/8.8.5) id LAA29087 for chemistry@www.ccl.net; Tue, 26 Aug 1997 11:33:18 -0500 (CDT) From: Gregory Rechtsteiner Message-Id: <199708261633.LAA29087@mercury.chem.nwu.edu> Subject: NaCl .PDB file To: chemistry@www.ccl.net Date: Tue, 26 Aug 1997 11:33:18 -0500 (CDT) X-Mailer: ELM [version 2.5 PL0a3] Content-Type: text Hello: Sorry to bother you with this, but I have run out of online databases (that I have located). I am looking for a .pdb file (or sybyl mol file) of a single crystal of NaCl that HAS "bonds" between the ions. I have found some with just the ions, but I have not been able to add "bonds" between them. (This is for illustrations purposes). Thank you for your time, Greg -- Greg Rechtsteiner Department of Chemistry Northwestern University Evanston, IL 60208 g-recht@chem.nwu.edu From jaimeco@pecos.rc.arizona.edu Tue Aug 26 14:20:12 1997 Received: from pecos.rc.arizona.edu for jaimeco@pecos.rc.arizona.edu by www.ccl.net (8.8.3/950822.1) id NAA25873; Tue, 26 Aug 1997 13:34:03 -0400 (EDT) Received: (from jaimeco@localhost) by pecos.rc.arizona.edu (AIX4.2/UCB 8.7/8.7) id KAA17510 for chemistry@www.ccl.net; Tue, 26 Aug 1997 10:32:09 -0600 (MDT) Date: Tue, 26 Aug 1997 10:32:09 -0600 (MDT) From: "Jaime E. Combariza" Message-Id: <199708261632.KAA17510@pecos.rc.arizona.edu> To: chemistry@www.ccl.net Subject: G94 on SGI irix6.4 Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: YH3FO8+rxoCC06Cpxend5w== Has anyone attempted to compile Gaussian 94 on an Origin2000 running Irix 6.4 and the power compilers? I am getting a lot of warnings mainly due to duplication of objects in different libraries and a few about dependences and even a couple of warnings due to division by zero!!! This is what I am getting when I try to run the program: 25689:/scr2/jaimeco/g94/g94: rld: Fatal Error: cannot successfully map soname 'u til.so' under any of the filenames /usr/lib64/util.so:/lib64/util.so:/usr/lib/64 bit/util.so:/lib/64bit/util.so: Please reply directly to me and I will send a summary to the list. jaime Combariza jaimeco@arizona.edu From ccl@www.ccl.net Sun Aug 24 20:19:48 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id UAA15933; Sun, 24 Aug 1997 20:06:02 -0400 (EDT) Received: from jason05.u.washington.edu for mathomps@u.washington.edu by bedrock.ccl.net (8.8.6/950822.1) id UAA04595; Sun, 24 Aug 1997 20:06:00 -0400 (EDT) Received: from saul9.u.washington.edu (mathomps@saul9.u.washington.edu [140.142.82.7]) by jason05.u.washington.edu (8.8.4+UW97.07/8.8.4+UW97.05) with ESMTP id RAA02648 for ; Sun, 24 Aug 1997 17:06:01 -0700 Received: (from mathomps@localhost) by saul9.u.washington.edu (8.8.4+UW97.07/8.8.4+UW97.04) id RAA29000 for chemistry@ccl.net; Sun, 24 Aug 1997 17:05:59 -0700 (PDT) Date: Sun, 24 Aug 1997 17:05:59 -0700 (PDT) From: Mark Thompson Message-Id: <199708250005.RAA29000@saul9.u.washington.edu> To: chemistry@ccl.net Subject: Summary: software to add Hydrogens to proteins. Previously, I requested: > I need to find software that will add > hydrogens to proteins structures in > PDB format. It must run on a PC (win95 or NT). Here is a brief summary of the responses I received. I downloaded MSI's WebLab viewer (option B, below) and really like it. I still have not tried the other options. Thanks again to all who responded. Your suggestions were very helpful. Mark Thompson A). Rick Ornstein had a program called Network. It worked on Biosym car files; so maybe you could do a translation. I don't know if it is still maintained by his group. Also, it was written for UNIX but could probably be ported to NT. B) Try WebLab Viewer 2.0 - available free from MSI at http://www.msi.com/weblab/viewer/index.htm C) If you have a good Kekule structure available, then PCMODEL (Serena Software...812-3330823/Gilbert@indiana.edu) should be able to do it. D) Dear Mark, Babel (freeware) can add/subtract H atoms to several types of files, enclosed PDB files. I've not the exact address of it in mind while I'm writing but you may find a link to it in our software page at http://antas.agraria.uniss.it E) This is a very basic feature that probably isn't highlighted because just about every program can do it. Chem3D, Macromodel, and Hyperchem are among the three most-often-mentioned programs on this list, I think. All of them can do what you describe. For more information, see (in order): http://www.camsoft.com http://www.columbia.edu/cu/chemistry/mmod/mmod.html http://www.hyper.com F) Check out the Molecular Modelling Toolkit at http://starship.skyport.net/crew/hinsen/mmtk.html It has everything you need to addd hydrogens in reasonable (but not necessarily energy-minimized) positions to proteins. It's free and should run on Win95 and NT (but not DOS or Win 3.1 - it needs long file names), although I have tested it only on Unix systems. From ccl@www.ccl.net Mon Aug 25 09:20:01 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA19536; Mon, 25 Aug 1997 08:58:09 -0400 (EDT) Received: from pbinfo for GF@chemie.uni-paderborn.de by bedrock.ccl.net (8.8.6/950822.1) id IAA12700; Mon, 25 Aug 1997 08:58:07 -0400 (EDT) Received: from NO-IDENT-SERVICE@fb6aux (port 1278 [131.234.242.6]) by pbinfo.uni-paderborn.de with ESMTP id <52752-22401>; Mon, 25 Aug 1997 14:57:51 +0200 Received: from FB6AUX/SpoolDir by fb6aux.uni-paderborn.de (Mercury 1.21); 25 Aug 97 14:57:47 +0200 Received: from SpoolDir by FB6AUX (Mercury 1.30); 25 Aug 97 14:57:42 +0200 Received: from charon1.uni-paderborn.de by fb6aux.uni-paderborn.de (Mercury 1.30); 25 Aug 97 14:57:41 +0200 Received: From FB6/WORKQ1 by charon1.uni-paderborn.de via Charon-4.0A-VROOM with IPX id 100.970825145537.640; 25 Aug 97 14:57:41 +0100 Message-ID: From: "Gregor Fels" Organization: Universitaet-GH Paderborn FB13 To: chemistry@ccl.net Date: Mon, 25 Aug 1997 14:43:42 GST Subject: VRML X-Confirm-Reading-To: "Gregor Fels" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.0-WB3) Dear CCL readers, we are looking for a way to export Spartan output data to VRML format, more precise we would like convert data like the color coding of an electrostatic potential or the result of a HOMO- or LUMO-presentation to VRML (rather than merely the coordinates). Any suggestion? Gregor Dr. Gregor Fels Universitaet-GH-Paderborn FB 13-Org. Chemie Warburgerstr. 100 D-33098 Paderborn, Germany Tel. 0049-5251-602181/Fax -603245 EMail GF@chemie.uni-paderborn.de From ccl@www.ccl.net Mon Aug 25 15:19:59 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA21184; Mon, 25 Aug 1997 14:40:21 -0400 (EDT) Received: from jason04.u.washington.edu for mathomps@u.washington.edu by bedrock.ccl.net (8.8.6/950822.1) id OAA27237; Mon, 25 Aug 1997 14:40:21 -0400 (EDT) Received: from saul5.u.washington.edu (mathomps@saul5.u.washington.edu [140.142.83.3]) by jason04.u.washington.edu (8.8.4+UW97.07/8.8.4+UW97.05) with ESMTP id LAA07910 for ; Mon, 25 Aug 1997 11:40:22 -0700 Received: (from mathomps@localhost) by saul5.u.washington.edu (8.8.4+UW97.07/8.8.4+UW97.04) id LAA14485 for chemistry@ccl.net; Mon, 25 Aug 1997 11:40:21 -0700 (PDT) Date: Mon, 25 Aug 1997 11:40:21 -0700 (PDT) From: Mark Thompson Message-Id: <199708251840.LAA14485@saul5.u.washington.edu> To: chemistry@ccl.net Subject: Request: PC programs. Are there any free or low-cost programs for Win95/NT that will calculate: optimized geometries (AM1, PM3, etc), electronic spectra (INDO/s, etc.), molecular mechanics (optimized geom, md). Any information would be appreciated and will be summarized. Thanks.