From owner-chemistry@ccl.net Tue Jun 27 00:07:07 1995 Received: from aqua.chem.nagoya-u.ac.jp for mito@aqua.chem.nagoya-u.ac.jp by www.ccl.net (8.6.10/930601.1506) id XAA06953; Mon, 26 Jun 1995 23:54:54 -0400 Received: (from mito@localhost) by aqua.chem.nagoya-u.ac.jp (8.6.9+2.4W/3.3Wb-94112516) id MAA27416; Tue, 27 Jun 1995 12:52:02 +0900 Date: Tue, 27 Jun 1995 12:52:02 +0900 From: Masakatsu Ito Message-Id: <199506270352.MAA27416@aqua.chem.nagoya-u.ac.jp> To: CHEMISTRY@ccl.net Subject: Problem for installing g94 on HP9000/735: help@gaussian.com Dear Netters, I wrote I would post the patchfile for installing g94 on HP9000/735. So I've refered to gaussian.com and I recognize the license don't allow me to post those files. Therefore I only point their e-mail address. help@gaussian.com Masakatsu Ito Department of Structual Molecular Science The Graduate University for Advanced Studies Tel 81(Japan)-52-789-3656 Fax 81(Japan)-52-789-3551 E-mail mito@aqua.chem.nagoya-u.ac.jp From owner-chemistry@ccl.net Tue Jun 27 03:52:13 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id DAA09724; Tue, 27 Jun 1995 03:43:30 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA16614; Tue, 27 Jun 95 09:43:16 +0200 X-Nupop-Charset: Swiss Date: Tue, 27 Jun 1995 09:43:14 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <34994.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Seeking conformational references Dear Colleagues; Some years ago, Norden & Edlund [Acta Chem. Scand. 41B: 194-7 ('87) and references cited therein] published some articles on the conformations of 2-phenoxyphenols. For some work in progress in our laboratory, we are in- terested in both theoretical and experimental conformational studies of the three isomeric forms (ortho, meta, and para) of the following classes of 2-ring compounds: biphenylols phenoxyphenols benzyloxyphenols cyclohexylphenols cyclohexyloxyphenols cyclohexylmethylphenols cyclohexylmethyloxyphenols A literature search turned up only the aforementioned article by Norden & Edlund. If anyone knows of other articles on the theoretical or experimental conformations of compounds of the types listed above, I would be very glad to hear from you and to receive specific citations. Thanks in advance to all responders. Yours most respectfully, (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 owner-chemistry@ccl.net Tue Jun 27 04:07:14 1995 Received: from nthu.edu.tw for chem@oxygen.chem.nthu.edu.tw by www.ccl.net (8.6.10/930601.1506) id DAA09798; Tue, 27 Jun 1995 03:53:32 -0400 Received: from oxygen.chem.nthu.edu.tw ([140.114.45.223]) by nthu.edu.tw with SMTP id <181914(2)>; Tue, 27 Jun 1995 16:01:07 +0800 Received: by oxygen.chem.nthu.edu.tw (th3.3w) id AA19493; Tue, 27 Jun 95 15:54:56 +0800 From: chem@oxygen.chem.nthu.edu.tw Subject: Postdoc Job To: CHEMISTRY@ccl.net Date: Tue, 27 Jun 1995 23:54:56 +0800 Mailer: Elm [revision: 70.85] Message-Id: <95Jun27.160107cst.181914(2)@nthu.edu.tw> I am seeking post-doctoral candidates to work on biological structure, dynamics and function and thus have: (i) solid training in biophysics; i.e., quantum mechanics, statistical mechanics as well as general biochemistry and biophysical methods, and (ii) experience in applying molecular dynamics (like CHARMM) and Monte-Carlo techniques. Candidates should have a Ph.D. in Physics, Chemistry, Biophysics, or related areas and preferably have the background stated above as well as have no visa problems entering Taiwan. Further enquiries and applications (resume and names of 3 references) should be sent to: Carmay Lim E-mail: carmay@ibms.sinica.edu.tw Institute of Biomedical Sciences, Off: 011-886-2-789-9144 Academia Sinica, FAX: 011-886-2-785-3569 Taipei, Taiwan 11529 NB. 011 is for international dialing (may differ outside U.S.), 886 is the country code (Taiwan), and 2 is the city code (Taipei). From owner-chemistry@ccl.net Tue Jun 27 05:52:10 1995 Received: from CHEMNA.DICHI.UNINA.IT for ADAMO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.6.10/930601.1506) id FAA10581; Tue, 27 Jun 1995 05:42:36 -0400 From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V4.3-10 #3559) id <01HS76VJFK2S0003WI@CHEMNA.DICHI.UNINA.IT>; Tue, 27 Jun 1995 11:42:54 +0100 (CET) Date: Tue, 27 Jun 1995 11:42:54 +0100 (CET) Subject: summary of Plot freq. from Gaussian To: chemistry@ccl.net Message-id: <01HS76VJFTQE0003WI@CHEMNA.DICHI.UNINA.IT> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: ADAMO MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Net-ters here are the answers which I received to my request about a program to plot vibrational frequencies directly from Gaussian output. I did not include all the request of sharing informations (about as many as the answers) Thanks Ciao Carlo ------------------------------------------------------------------------------- Carlo Adamo | tel. +39-81-5476504 Dipartimento di Chimica | fax +39-81-5527771 via Mezzocannone 4 | e-mail ADAMO@CHEMNA.DICHI.UNINA.IT I-80134 Napoli | Italy | ________________________________________________________________________________ ******************************************************************************** From: IN%"dimitris@3dp.com" "Dimitris Agrafiotis" 21-JUN-1995 18:27:47.82 I once wrote such a program using GKS primitives. The results are shown in some of my papers with Henry Rzepa and Andy Streitwieser. I abandoned GKS a long time ago. If you have access to it, I could dig the program out for you. You might be better off using a more comprehensive molecular graphics package, though. Ciao, -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com 3-Dimensional Pharmaceuticals, Inc. | tel: (610) 458-6045 665 Stockton Drive, Suite 104 | fax: (610) 458-8249 Exton, PA 19341 ******************************************************************************** From: IN%"Michael_Doyle@msi.com" "Michael Doyle" 21-JUN-1995 23:32:54.04 Dear Carlo I would strongly suggest that you look into the Gaussian interface of Molecular Simulations. Although it is not freeware, the quality and the fact that it was designed by Gassian Inc. (Mike & Aeleen Frisch) to exploit all the functionality of G92-94. Make it an excellent software tool for this application. Yours Michael j. Doyle ******************************************************************************** From: IN%"GOVENDEM@che.und.ac.za" "Magan Govender - PG" 22-JUN-1995 11:46:19.46 Hi.... I have a program called Vibratio, you can ftp at www.ccl.net in the pub/chem/software dir... We are also using shakal program which gives indeed excellent plots. I can give you more info if required, however schakal is not shareware:(.. Greetings from South Africa!!! ______________________________________________________________________ M.G. Govender Centre for Theoretical and Computational Chemistry Dept of Chemistry University of Natal King George V Avenue Durban South Africa ______________________________________________________________________ *********************************************************************** From: IN%"ccl@ccl.net" "Computational Chemistry" 22-JUN-1995 19:04:31.24 Cerius2 from Molecular Simulations does exactly what youwant in release 1.6 under the G92 card. However it is not freeware. You may want to find out if somebody else is using it on campus where you can access it. Savant *********************************************************************** Hi, there is "xvibs" program that extract frequencies from the gauss out file and generate xyz file which can be read by "xmol". Both programs can be found at the CCL archive, but they, as I know, run under unix. Hope this helps. Sanja -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* Sanja Sekusak e-mail: sanja@indigo.irb.hr Rudjer Boskovic Institute phone: (385-1) 46 10 89 HR-41001 Zagreb, CROATIA fax: (385-1) 27 26 48 *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* *********************************************************************** Dear Netter, there shall by the possibiltity to visualize the IR-frequencies using HyperChem. This is described in a book : Exploring chem. with electronic structure methods, Foresman, Frisch, Gaussian Inc ISBN #0-9636769-0-3 This is also a good guide to learn how to use this program. Bye, AHG... --------------------------------------------------------------- Andreas Goeller Computer Chemie Centrum der Dipl.-Chem. Universitaet Erlangen/Nuernberg Naegelsbachstr. 25 phone: +49(0)9131-856583 D-91052 Erlangen fax: +49(0)9131-856565 Germany email: goeller@organik.uni-erlangen.de --------------------------------------------------------------- *********************************************************************** THANKS AGAIN From owner-chemistry@ccl.net Tue Jun 27 08:22:13 1995 Received: from zen.com for X3000FUN@usrd0.zen.com by www.ccl.net (8.6.10/930601.1506) id IAA11515; Tue, 27 Jun 1995 08:17:35 -0400 Received: from cliffy.zen.com by zen.com (4.1/SMI-4.1) id AA22460; Tue, 27 Jun 95 08:22:02 EDT Received: by cliffy.zen.com with Microsoft Mail id <2FF02263@cliffy.zen.com>; Tue, 27 Jun 95 08:23:15 PDT From: damewoodjr To: CCL Subject: Call for Papers - New Orleans ACS Date: Tue, 27 Jun 95 08:18:00 PDT Message-Id: <2FF02263@cliffy.zen.com> Encoding: 30 TEXT X-Mailer: Microsoft Mail V3.0 **************** Call for Papers National ACS Symposium, New Orleans March 24 - 28, 1996 Symposium on "Computational Chemistry Assisted Drug Discovery" **************** This symposium will focus on areas of computational chemistry that have been fruitfully applied as part of the drug discovery process. Any area of computational chemistry may be included, however, the emphasis should be on the application of computational methodologies rather than the details of methodological development. The highest priority will be given to relatively new drug - related discovery stories, even if the projects have not, as yet, reached fruition. It is recognized that computational chemistry is usually only part of the overall discovery process. Contributors are, therefore, welcome (and encouraged) to present other aspects of the research program as appropriate, in addition to the computational chemistry component. Please submit a tentative title for your presentation and a brief description of its content. Responses prior to July 30, 1995 would be greatly appreciated. James R. Damewood damewoodjr@zen.com Lead Discovery Department Zeneca Pharmaceuticals 1800 Concord Pike Wilmington, DE 19897 From owner-chemistry@ccl.net Tue Jun 27 10:07:20 1995 Received: from loriot.lsmc.u-bordeaux.fr for dcav@loriot.lsmc.u-bordeaux.fr by www.ccl.net (8.6.10/930601.1506) id KAA13806; Tue, 27 Jun 1995 10:05:34 -0400 Received: by loriot.lsmc.u-bordeaux.fr (AIX 3.2/UCB 5.64/4.03) id AA24368; Tue, 27 Jun 1995 16:08:20 +0200 Date: Tue, 27 Jun 1995 16:08:20 +0200 From: dcav@loriot.lsmc.u-bordeaux.fr (Dominique Cavagnat) Message-Id: <9506271408.AA24368@loriot.lsmc.u-bordeaux.fr> To: chemistry@ccl.net Subject: Ab-initio Force Constants Hi, Ab-initio frequency calculations give force constants in cartesian and internal coordinates, the units being respectively hartree/bohr (and not hartree/bohr**2) and atomic units. Does somebody know how to convert them in mdyn/angstrom? Thanks for your response C. Lapouge _______________________________| Christine Lapouge | | Laboratoire de Spectroscopie | Moleculaire et Cristalline | | Talence | France | _______________________________| From owner-chemistry@ccl.net Tue Jun 27 10:05:40 1995 Received: from loriot.lsmc.u-bordeaux.fr for dcav@loriot.lsmc.u-bordeaux.fr by www.ccl.net (8.6.10/930601.1506) id KAA13806; Tue, 27 Jun 1995 10:05:34 -0400 Received: by loriot.lsmc.u-bordeaux.fr (AIX 3.2/UCB 5.64/4.03) id AA24368; Tue, 27 Jun 1995 16:08:20 +0200 Date: Tue, 27 Jun 1995 16:08:20 +0200 From: dcav@loriot.lsmc.u-bordeaux.fr (Dominique Cavagnat) Message-Id: <9506271408.AA24368@loriot.lsmc.u-bordeaux.fr> To: chemistry@ccl.net Subject: Ab-initio Force Constants Hi, Ab-initio frequency calculations give force constants in cartesian and internal coordinates, the units being respectively hartree/bohr (and not hartree/bohr**2) and atomic units. Does somebody know how to convert them in mdyn/angstrom? Thanks for your response C. Lapouge _______________________________| Christine Lapouge | | Laboratoire de Spectroscopie | Moleculaire et Cristalline | | Talence | France | _______________________________| From Karl.F.Moschner@urlus.sprint.com Mon Jun 26 10:12:23 1995 Received: from sprintf.merit.edu for Karl.F.Moschner@urlus.sprint.com by www.ccl.net (8.6.10/930601.1506) id KAA01499; Mon, 26 Jun 1995 10:12:21 -0400 From: Date: Mon, 26 Jun 1995 10:04:00 -0400 Message-ID: <"Mon Jun 26 10:04:37 199500*/I=F/G=Karl/S=Moschner/OU=4267EDUR/O=TMUS.URL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: chemistry-request@ccl.net Subject: Re: CCL:UK Universities specialising in Molecular Modelling X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Errors-To: ccl@ccl.net Precedence: bulk > Hi, > A while ago, someone posted a list of Universities specialising in Molecular > Modelling. These were mostly American or Canadian as I recall. If anyone has a > list of universities in the UK specialising in Molecular Modelling, I would be > much obliged if they could post the list to all or to me. > > Thanks in advancefor any assistance that you can provide. > > Regards, > Paddy. > Paddy Kane > School of Chemical Sciences > Dublin City University > Glasnevin > Dublin 9 > Ireland > > E.mail: 94970459@vax1.dcu.ie Several schools which have a strong interest molecular modeling include: Imperial College Oxford U. Cambrideg U. Manchester Glascow U. - they just installed or are installing a Cray T3D Also check with the London and particularly the Daresbury (home of GAMESS-UK) Supercomputing Centers and try identifying researchers and theri universities through their publications and participation in meetings over the past 2 years. Good luck! Karl _______________________________________________________________________ / \ | Comments are those of the author and not Unilever Research U. S. | | | | Karl F. Moschner, Ph. D. | | | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | | 45 River Road Phone: (201) 943-7100 x2629 | | Edgewater, NJ 07020 FAX: (201) 943-5653 | \_______________________________________________________________________/ From owner-chemistry@ccl.net Mon Jun 26 12:54:01 1995 Received: from sprintf.merit.edu for Karl.F.Moschner@urlus.sprint.com by www.ccl.net (8.6.10/930601.1506) id MAA06143; Mon, 26 Jun 1995 12:53:58 -0400 From: Date: Mon, 26 Jun 1995 12:04:00 -0400 Message-ID: <"Mon Jun 26 12:04:48 199500*/I=F/G=Karl/S=Moschner/OU=4267EDUR/O=TMUS.URL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: chemistry@ccl.net, eugene@qsar.chem.msu.su Subject: CCL:Quantum charges: an opinion Organization: Lab. of Org.Synth., MSU Errors-To: ccl@ccl.net Precedence: bulk > I would like to know what is the current opinion concerning the atomic > charges calculated by the quantum-chemical methods, especially for the > charged species. I mean their strong tendency to produce over-pronounced > charge separation. I might even try to reconcile myself with slight > negative charge on nitrogen in ammonium, but rather high POSITIVE charge > on carbon in (fluorinated) carbANIONS absolutely kills me. > > I wonder whether it might actually be computational artifact induced > by, for instance, improper basis set selection or atom partitioning? >From what I can glean from the literature, most researchers seem to agree that HF/6-31G* MEP charges are "best" or "good" or at least adequate in determining atom-centered charges and there is little benefit (significant change in atom-centered charges) in going to MP2/6-31G* MEP charges. Alternatively, to save time, scaled MNDO MEP charges may be used since they have been shown to have a high correlation correlation to HF/6-31G* MEP charges, at least for CHNO compounds. MEPs are generally preferred since it is argued that they reflect what is "seen", i.e., the Coulombic interaction experienced, by other molecules. Atom-centered charges derived by partitioning methods, including emprical electronegativity balancing schemes such as Del Re's (avialble QCPE) and Gasteiger methods and semiemprical or ab initio natural atomic or Mulliken charges, are considered to be inferior if not unreliable. However, recently, Cramer has introduced a modified Mulliken method, for, I believe AM1, which is claimed to reproduce MEP HF/6-31G* charges at a substantially lower computational cost and leading to an improved semiempirical solvation model. As for "their strong tendency to produce over-pronounced charge separation" and apparently odd charges, certainly MEP HF/6-31G* charges appear to display more highly polarized molecules (larger atom-centered charges) than the partitioning methods and one may see signifcant differences in predicted relative charges and even charge sign changes. But which method is correct? How can one tell? I am not aware of any correlations of predicted/derived atom-centered charges with direct measurements, though chemically modified STM may provide an opportunity to do so if the resolution is fine enough. Alternatively, one might look at NMR shift data, but this too, includes solvation effects. Might it be possible to combine NMR with MS to measure gas phase atomic environments and therefore the charge? I beleive some work has been done trying to correlate electron denisty maps from X-ray studies with charge, but this too has a partitioning problems and involves crystal lattice effects. To complicate matters further, derived atom-centered charges may also be conformationaly dependent! [There have been a few references on modifying empirical partitioning methods either to include through space interactions (Gasteiger published a variation of his method) or, I believe, to include conformationally dependent paramters, e.g., similar to molecular mechanics 1-4 interactions. Efforts have also been made to solve such equations directly rather than by itterative schemes so that charges may be updated more frequently in molecular dynamics studies]. Many would say that atom-centered charges aren't very meaningfull anyway so ignore them or don't worry too much. They are an artificial, albeit methodical and reproducible construct, a convenience for counting or partitioning electrons. But choice of charge models can have a signficant impact on studies particularly in molecular mechanics and molecular dynamics calculations in which accurate representation of intermolecular potentials is crucial. So what is a reasearcher to do? First be consistent; don't mix charge models. Next, from a completely pragmatic standpoint, use the charge model which best fits your set of data. Don't be overly concerned with absolute values unless there is corroborative direct or indirect evidence that they are "wrong" or inconsitent with other observations. What's wrong with a negative charge on N in amonnium compounds? That is, why is it important and what significance does it have? Does it lead to incorrect conformations? Presumably one might be more interested in the charge on the -N+H protons which might be expected to reflect H-bonding potential and acidity, i.e., compared with water, methanol, etc., and that, no doubt, has to be more positive to compensate for the negative N. Positive C-charge on flourinated carbanions? Why is this a problem? Does it disagree with chemical reactivity, i.e., nuclephilicity of the carbanion? Is it more positive than the neutral compound? In my own work, I have also observed "bothersome" charges but more often than not such observations are distractions and not relevant to the study. In the end, there is no easy answer. This controversy is likely to go on for some time until methods permit us to reliably measure charges of individual atoms. My appologies for not referencing the many researchers who have made valuable contributions to this area of research. Karl _______________________________________________________________________ / \ | Comments are those of the author and not Unilever Research U. S. | | | | Karl F. Moschner, Ph. D. | | | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | | 45 River Road Phone: (201) 943-7100 x2629 | | Edgewater, NJ 07020 FAX: (201) 943-5653 | \_______________________________________________________________________/ From owner-chemistry@ccl.net Tue Jun 27 15:07:22 1995 Received: from npd1.npd.ufpe.br for 21NBCJ@NPD.UFPE.BR by www.ccl.net (8.6.10/930601.1506) id OAA21048; Tue, 27 Jun 1995 14:45:59 -0400 Received: from NPD.UFPE.BR by NPD.UFPE.BR (PMDF V4.2-11 #6339) id <01HS7DDY5X0K8WW6YO@NPD.UFPE.BR>; Tue, 27 Jun 1995 14:49:51 -0300 Date: Tue, 27 Jun 1995 14:49:50 -0300 From: Nivan Bezerra <21NBCJ@NPD.UFPE.BR> Subject: how can I calculate tin complexes? To: chemistry@ccl.net Message-id: <01HS7DDY5X0M8WW6YO@NPD.UFPE.BR> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Colleagues, I would like any information about method, basis set or program for the calculation of large tin complexes. Please send the mails to: BOSCO@VAXDQF.UFPE.BR Bosco From owner-chemistry@ccl.net Tue Jun 27 15:37:21 1995 Received: from arl-img-2.compuserve.com for 71552.1635@compuserve.com by www.ccl.net (8.6.10/930601.1506) id PAA22827; Tue, 27 Jun 1995 15:33:41 -0400 Received: by arl-img-2.compuserve.com (8.6.10/5.950515) id PAA08182; Tue, 27 Jun 1995 15:33:11 -0400 Date: 27 Jun 95 15:31:28 EDT From: Matthias Schulze <71552.1635@compuserve.com> To: CCL Subject: NMR application Message-ID: <950627193128_71552.1635_EHL158-1@CompuServe.COM> We need desperately an application for processing data from a Bruker NRM spectrometer. We have Macs and IBM PC's but no workstation. Our WinNMR is to expensive and I know that third party products are available at lower prices. I appreciate any comments for infos regarding appropriate software. Matthias M. Schulze Department of chemistry University of Bonn Germany e-mail : 71552.1635@compuserve.com From owner-chemistry@ccl.net Tue Jun 27 15:52:57 1995 Received: from nic.cerf.net for jxh@ibm12.biosym.com by www.ccl.net (8.6.10/930601.1506) id PAA23227; Tue, 27 Jun 1995 15:46:21 -0400 Received: from bioc1 (bioc1.biosym.com [146.202.0.2]) by nic.cerf.net (8.6.10/8.6.9) with ESMTP id MAA13494 for <@nic.cerf.net:CHEMISTRY@ccl.net>; Tue, 27 Jun 1995 12:46:19 -0700 Received: from ibm12.biosym.com by bioc1 via SMTP (940816.SGI.8.6.9/930416.SGI) for id MAA11544; Tue, 27 Jun 1995 12:46:23 -0700 Received: by ibm12.biosym.com (AIX 3.2/UCB 5.64/4.03) id AA21444; Tue, 27 Jun 1995 12:46:23 -0700 Received: from Messages.8.5.N.CUILIB.3.45.SNAP.NOT.LINKED.ibm12.biosym.com.rs.aix3 via MS.5.6.ibm12.biosym.com.rs_aix3; Tue, 27 Jun 1995 12:46:23 -0700 (PDT) Message-Id: Date: Tue, 27 Jun 1995 12:46:23 -0700 (PDT) From: Joerg Hill To: CHEMISTRY@ccl.net Subject: Re: CCL:Ab-initio Force Constants In-Reply-To: <9506271408.AA24368@loriot.lsmc.u-bordeaux.fr> References: <9506271408.AA24368@loriot.lsmc.u-bordeaux.fr> > Ab-initio frequency calculations give > force constants in cartesian and internal > coordinates, the units being respectively > hartree/bohr (and not hartree/bohr**2) and > atomic units. Wrong, the unit of force constants in cartesian coordinates is hartree/bohr**2 (which is an atomic unit). The unit of force constants in internal coordinates depends on the types of internal coordinates involved in the force constant, if it is a bend-bend the unit is hartree/bohr**2, if it is a angle-bend the unit is hartree/(bohr*rad), and if it is an angle-angle the unit is hartree/rad**2. > Does somebody know how to > convert them in mdyn/angstrom? 1 hartree/bohr**2 = 15.5691905 mdyn/Ang 1 hartree/(bohr*rad) = 8.2388584 mdyn 1 hartree/rad**2 = 4.3598149 mdyn*Ang Joerg-R. Hill ------------------------------------------------------------------------------- - Dr. Joerg-Ruediger Hill | Every attempt to employ mathematical methods in the Biosym Technologies, Inc. | study of chemical questions must be considered pro- 9685 Scranton Road | foundly irrational and contrary to the spirit of San Diego, CA 92121-2777 | chemistry ... If mathematical analysis should ever USA | hold a prominent place in chemistry - an aberration | which is happily almost impossible - it would Phone (619) 546-5508 | occasion a rapid and widespread degeneration of Fax (619) 458-0136 | that science. E-mail jxh@biosym.com | A. Comte, 1838 ------------------------------------------------------------------------------- - The opinions expressed in this message are my personal opinions and no offical statements of Biosym Technologies, Inc. For informations about Biosym products take a look at: http://www.biosym.com/. ------------------------------------------------------------------------------- - From owner-chemistry@ccl.net Tue Jun 27 16:07:22 1995 Received: from npd1.npd.ufpe.br for 21NBCJ@NPD.UFPE.BR by www.ccl.net (8.6.10/930601.1506) id QAA23701; Tue, 27 Jun 1995 16:00:23 -0400 Received: from NPD.UFPE.BR by NPD.UFPE.BR (PMDF V4.2-11 #6339) id <01HS7DDY5X0K8WW6YO@NPD.UFPE.BR>; Tue, 27 Jun 1995 14:49:51 -0300 Date: Tue, 27 Jun 1995 14:49:50 -0300 From: Nivan Bezerra <21NBCJ@NPD.UFPE.BR> Subject: how can I calculate tin complexes? To: chemistry@ccl.net Message-id: <01HS7DDY5X0M8WW6YO@NPD.UFPE.BR> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Colleagues, I would like any information about method, basis set or program for the calculation of large tin complexes. Please send the mails to: BOSCO@VAXDQF.UFPE.BR Bosco From owner-chemistry@ccl.net Tue Jun 27 17:22:22 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id RAA25143; Tue, 27 Jun 1995 17:18:24 -0400 Received: from hyper.hyper.com (hyper.hyper.com [204.50.3.217]) by www.hyper.com (8.6.9/8.6.9) with SMTP id RAA08137; Tue, 27 Jun 1995 17:07:25 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:21NBCJ@NPD.UFPE.BR id AA17761; Tue, 27 Jun 95 17:11:12 -0400 Date: Tue, 27 Jun 95 17:11:12 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9506272111.AA17761@hyper.hyper.com> To: Nivan Bezerra <21NBCJ@NPD.UFPE.BR> Subject: Re: how can I calculate tin complexes? Cc: chemistry@ccl.net > Date: Tue, 27 Jun 1995 14:49:50 -0300 > From: Nivan Bezerra <21NBCJ@NPD.UFPE.BR> > > I would like any information about method, basis set or program for > the calculation of large tin complexes. The MM2 molecular-mechanics force field includes some parameters for tin. Of the semi-empirical methods implemented in our software, we supply parameters for tin only for PM3. Our HyperChem software includes an enhanced MM2 parameter set and the PM3 semi-empirical method. The new version, Release 4.5, includes ab initio calculations, and of the basis set files we supply, there are tin parameters in the following: STO-2G, STO-2G*, STO-3G, STO-3G*, STO-4G, STO-4G*, STO-5G, STO-5G*, STO-6G, and STO-6G*. Further information is available on request. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From owner-chemistry@ccl.net Tue Jun 27 19:52:20 1995 Received: from oregon.uoregon.edu for campos@OREGON.UOREGON.EDU by www.ccl.net (8.6.10/930601.1506) id TAA27199; Tue, 27 Jun 1995 19:41:30 -0400 Received: from gerardo.uoregon.edu by OREGON.UOREGON.EDU (PMDF V4.3-9 #7713) id <01HS7HB7MSSG8WW6VE@OREGON.UOREGON.EDU>; Tue, 27 Jun 1995 16:41:30 -0700 (PDT) Date: Tue, 27 Jun 1995 16:43:54 -0200 From: campos@OREGON.UOREGON.EDU (Gerardo Soto-Campos) Subject: Deviations from Fick's (Taylor) law of diffusion X-Sender: campos@oregon.uoregon.edu To: chemistry@ccl.net Message-id: <01HS7HB7OOLU8WW6VE@OREGON.UOREGON.EDU> X-Envelope-to: chemistry@ccl.net MIME-version: 1.0 X-Mailer: Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Robert Mazo and I have derived an stochastic theory for transport of particles in layered systems, for the specific case when the random walks are memory dependen (persistent random walks). We have results, some analytical, some numerical. We wish to compare our theory mainly with experimental results (though Monte Carlo simulations are very welcome) showing deviations from Fick's law of diffusion, or deviations from the Taylor effective diffusion expression used by some analytical chemists. I would sincerey appreciate your comments and references. Truly yours, Gerardo Soto-Campos (campos@oregon.uoregon.edu) Chemistry Department and Institute of Theoretical Science University of Oregon, Eugene, OR 97403