From bcnlma@hkpucc.polyu.edu.hk Fri Jan 12 00:17:52 1996 Received: from HKPV12.POLYU.EDU.HK for bcnlma@hkpucc.polyu.edu.hk by www.ccl.net (8.6.10/950822.1) id AAA26523; Fri, 12 Jan 1996 00:14:53 -0500 From: Received: from [158.132.30.106] by 158.132.30.106 with SMTP; Fri, 12 Jan 1996 13:15:27 +0800 (WST) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 12 Jan 1996 13:14:12 +0800 To: CHEMISTRY@www.ccl.net Subject: QSPR and catalysis Dear all, I am interested in find *ANY* information on application of QSPR on catalytic reaction, in particular, review articles, and programs. Any pointer would be appreciated. yours sincerely, Ida N. L. Ma Dr. Ida N. L. Ma Assistant Professor, GH623, Dept. of Applied Biology and Chemical Technology Hong Kong Polytechnic University Hung Hom, Hong Kong Tel: 852-27665620 FAX: 852-23649932 From sscu.iisc.ernet.in!ananth@vigyan.iisc.ernet.in Fri Jan 12 01:48:04 1996 Received: from relay7.UU.NET for sscu.iisc.ernet.in!ananth@vigyan.iisc.ernet.in by www.ccl.net (8.6.10/950822.1) id BAA26914; Fri, 12 Jan 1996 01:43:24 -0500 Received: from iisc.ernet.in by relay7.UU.NET with SMTP id QQzydu04334; Fri, 12 Jan 1996 01:41:34 -0500 (EST) Received: from vigyan.UUCP by iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA06949; Fri, 12 Jan 96 12:16:11+0530 Received: by vigyan.iisc.ernet.in (smail2.3) id AA20577; 12 Jan 96 12:08:51 EST (Fri) Received: by sscu (Smail3.1.28.1 #4) id m0taeQn-000E3tC; Fri, 12 Jan 96 00:01 PST Date: Fri, 12 Jan 1996 00:01:45 +0000 From: "S.P.Ananthavel" Subject: Package for band structure calculations... To: chemistry@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, i want to do some band structure calculation on transition metal oxides like LaMnO3 etc. I will be thankful if somebody can suggest me the package which will do tha caluculations. expecting a earlier reply thanking you in advance send reply to ananth@sscu.iisc.ernet.in (or) mshegde@hamsadvani.serc.iisc.ernet.in ananthavel From thys@uia.ua.ac.be Fri Jan 12 02:17:54 1996 Received: from inch.uia.ac.be for thys@uia.ua.ac.be by www.ccl.net (8.6.10/950822.1) id CAA27054; Fri, 12 Jan 1996 02:17:11 -0500 Received: by inch.uia.ac.be; (8.7.1/1.1.8.2/22Feb95-0943AM) id IAA11084; Fri, 12 Jan 1996 08:12:42 +0100 (MET) Date: Fri, 12 Jan 1996 08:12:42 +0100 (MET) From: Gerd Thys X-Sender: thys@inch.uia.ac.be To: CCL Subject: RMS - comparing 2 structures Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Someone was looking for a program to fit 2 molecules by means of RMS... (I don't remember who it was since I was a little too fast deleting my mails). Have a look at ftp://ftp.funet.fi/pub/sci/chem/misc/fitest/ It's FORTRAN source, so it should run on almost every machine. Have fun! Gerd ---------------------------------------------------------------------------- Gerd Thys Ph.D. Student Structural Chemistry Group University of Antwerp (UIA) Universiteitsplein 1 E-mail: thys@uia.ua.ac.be B-2610 Wilrijk URL: http://sch-www.uia.ac.be/u/thys/index.html BELGIUM ---------------------------------------------------------------------------- From tamasgunda@tigris.klte.hu Fri Jan 12 03:02:55 1996 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.6.10/950822.1) id CAA27296; Fri, 12 Jan 1996 02:58:30 -0500 Message-Id: <199601120758.CAA27296@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Fri, 12 Jan 1996 08:59:30 EST Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Fri, 12 Jan 1996 08:59:29 +1 Subject: molfile correction Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Hi Netters, Yesterday I posted a letter with two embedded molfiles. During the transfer three mistakes were produced. Here are that parts again: First molecule, atoms 51-52: 49 **** 0.2165 -1.8843 5.5834 H 1 <1> 0.0 50 **** 1.9301 -2.1020 3.7513 H 1 <1> 0.0 51 **** 0.8315 -2.7576 2.4977 H 1 <1> 0.0 52 **** 2.1711 -1.6038 2.0655 H 1 <1> 0.0 53 **** 0.0904 0.0709 -2.0095 N.2 1 <1> 0.0 54 **** -0.0795 -0.2331 -4.2084 N.pl3 1 <1> 0.0 First molecule, bond 4: @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 1 Second molecule, atoms 41-42: 39 20 32 1 40 21 33 1 41 22 34 1 42 23 35 1 43 24 36 1 44 25 37 1 The molecules itself are a kind of haem-like porphyrin complex, I do not know the exact names, inquire from the original sender momot@iris5.chem.Arizona.EDU Best wishes Tamas ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From huesser@physik.unizh.ch Fri Jan 12 05:02:57 1996 Received: from spinsun1.physik.unizh.ch for huesser@physik.unizh.ch by www.ccl.net (8.6.10/950822.1) id EAA28457; Fri, 12 Jan 1996 04:53:43 -0500 Received: by spinsun1.physik.unizh.ch (8.7cf2.18) id JAA14260; Fri, 12 Jan 1996 09:53:28 GMT From: Peter Huesser Message-Id: <199601120953.JAA14260@spinsun1.physik.unizh.ch> Subject: search mathematical theorems To: chemistry@www.ccl.net Date: Fri, 12 Jan 1996 10:53:27 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters: Does anybody know if there are some mathematical investigations in which cases the self consistent procedure finds a minimum ? What I mean is the following: do there exist some theorems which allow to decide for which starting hamilton and configuration a minimum is found ? I am looking for books or papers. Thanks in advance for any help pedro Email: huesser@spinsun1.physik.unizh.ch From owner-chemistry@ccl.net Fri Jan 12 06:32:58 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id GAA28822; Fri, 12 Jan 1996 06:25:43 -0500 Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by bedrock.ccl.net (8.7.1/950822.1) id GAA18844; Fri, 12 Jan 1996 06:25:36 -0500 (EST) Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA12455 (5.65c/IDA-1.4.4 for ); Fri, 12 Jan 1996 12:13:42 +0100 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA02509; Fri, 12 Jan 96 12:15:43 +0100 Date: Fri, 12 Jan 96 12:15:43 +0100 From: Herbert Homeier t4720 Message-Id: <9601121115.AA02509@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net, watoc@ic.ac.uk, spectroscopy-group@mailbase.ac.uk, molecular-dynamics-news@mailbase.ac.uk, eletqm-L@brufu.bitnet, scicomp@informatik.tu-muenchen.de, iuk-all-list@zib-berlin.de Subject: Scientific Web Cc: stst@informatik.uni-frankfurt.de, elwars@alchemy.chem.utoronto.ca, haney@netcom.com, c5050@rchs1.chemie.uni-regensburg.de, nmills@alchemy.chem.trinity.edu, joey.storer@cray.com, hurtubis@laser2.chem.upenn.edu, jsb@camsci.com, mike@si.fi.ameslab.gov, info@gaussian.com Dear Netters, I thought the following to be important enough to be forwarded to various lists. As regards chemistry, quite a number of links of the kind that is useful for the Scientific Web as described in the message below, can be found at http://www.chemie.uni-regensburg.de/external.html As far as I have seen at the Frankfurt URL, the Scientific Web is also intended for providing information on chemistry software. In my opinion, it would be a good idea for software providers to use the facilities of the Scientific Web to advertise their products. As regards Maple, there is also the page http://www.chemie.uni-regensburg.de/maple_software.html that might be of interest in this context. I apologize if you receive this several times. Regards Herbert Homeier -------------------------------------------------------------- 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 2305 email: na.hhomeier@na-net.ornl.gov HOMEPAGE --------------------------------------------------------------- ----- Begin Included Message ----- [MUG] Scientific Web Maple_User_Group (owner-maple-list@DAISY.UWATERLOO.CA) Wed, 10 Jan 1996 11:59:29 MEZ >> From: stst@informatik.uni-frankfurt.de Dear users of scientific Software, as a user of scientific software like Mathematica I do know how difficult it could be to find specific technical information about programs, adresses for support, where to purchase software, which software does support the functionality I need, are there any other information sites on internet available and a lot more questions... That's why I have collected the information I received by now and created a "Scientific Web" service. Actually my Website contains productinformation, contactadresses of software producers and dealers, productannouncements, demoversions, a book and a newspaperlist, adresses of usergroups, information about training courses, technical support, speed comparison reports, user reports and links to other servers for the programs Mathematica, Maple, Matlab, GAUSS, ORIGIN, UNISTAT, MuPAD, XSC-Pascal,XSC-C and Derive in English and German supported for every country. If you thing this service might be useful for you then you can access it at the WWW-adress http://www.uni-frankfurt.de/~stst/sciencee.html (in English) http://www.uni-frankfurt.de/~stst/science.html (in German) Suggestions for improvements are welcomed ! Just contact me via EMAIL. Sincerely, Stefan Steinhaus -- ******************************************************************************** ** UniversitLt Frankfurt - Fachbereich Informatik (FB20) ** ** Stefan Steinhaus ** ** EMAIL : stst@informatik.uni-frankfurt.de ** ** WWW : http://www.uni-frankfurt.de/~stst/ (Home of the scientific webber) ** ******************************************************************************** ----- End Included Message ----- From bunte@ARL.MIL Fri Jan 12 09:18:00 1996 Received: from tbd2.arl.mil for bunte@ARL.MIL by www.ccl.net (8.6.10/950822.1) id JAA00346; Fri, 12 Jan 1996 09:12:30 -0500 Date: Fri, 12 Jan 96 14:10:24 GMT From: Steven Bunte (PFD|ICB) To: chemistry@www.ccl.net Subject: VdW Radii for Mo Message-ID: <9601121410.aa02149@TBD2.ARL.MIL> Hi! I am in need of van der Waals radii for Mo(II), Mo(III), and Mo(IV). Does anyone have such data? Thanks!! Steve From owner-chemistry@ccl.net Fri Jan 12 10:18:01 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA01543; Fri, 12 Jan 1996 10:14:50 -0500 Received: from tribeca.ios.com for janetc@cache.com by bedrock.ccl.net (8.7.1/950822.1) id KAA20961; Fri, 12 Jan 1996 10:14:48 -0500 (EST) Received: from [206.20.33.49] (ppp-49.ts-1.hp.idt.net [206.20.33.49]) by tribeca.ios.com (8.6.11/8.6.9) with SMTP id KAA20073; Fri, 12 Jan 1996 10:10:28 -0500 X-Sender: janetc@tribeca.ios.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 12 Jan 1996 10:20:40 -0400 To: chemistry@ccl.net From: janetc@cache.com (Janet Cicariello-Cook) Subject: Conference Dates? Cc: rickc@cache.com Hi Everyone, We are considering putting together some type of meeting for our users and do not wish to conflict with other meetings / conferences that people may be attending. If you know the dates of other conferences (i.e., Gordon Conference on Computational Chemistry, etc.) can you please send them to me. We would like to plan our meeting around this dates. Please e-mail directly to me (janetc@cache.com) to avoid wasting bandwith on this. I will summarize the list of conferences/dates I get to the net if people are interested. Thanks for you help. Janet ********************************************************************* * * * Janet Cicariello-Cook, Ph.D. * * Applications Scientist ############### * * CAChe Scientific - Oxford Molecular ## ##### ##### * * 1200 Route 22 East ## ##### ##### * * Suite 2000 ## ##### ##### * * Bridgewater, NJ 08807 ## #### #### * * ph: (908) 253-3610 ## ### ### * * fax: (908) 725-0296 ## ## ## * * e-mail: janetc@cache.com ############### * * http://www.cache.com/ * * * ********************************************************************* From lin@gkcl.ists.ca Fri Jan 12 11:18:02 1996 Received: from gkcl.ists.ca for lin@gkcl.ists.ca by www.ccl.net (8.6.10/950822.1) id LAA02237; Fri, 12 Jan 1996 11:06:10 -0500 Received: by gkcl.ists.ca (5.61/1.34) id AA00881; Thu, 11 Jan 96 11:08:36 -0500 From: lin@gkcl.ists.ca (Delin Shen) Message-Id: <9601111608.AA00881@gkcl.ists.ca> Subject: Computing facility for chemistry To: CHEMISTRY@www.ccl.net Date: Thu, 11 Jan 96 11:08:34 EST X-Mailer: ELM [version 2.2 PL0] Dear CCLers, The professor I am working for is writing a proposal asking funding to improve the computing facilities in our department. In order to support his argument, he needs informations about computing facilities in chemistry department in other universities. We did find some info through the nets but not much, could you please send us info about the computing facilities in your departments? Thanks for help. Lin From simonk@matthey.com Fri Jan 12 11:33:03 1996 Received: from nova for simonk@matthey.com by www.ccl.net (8.6.10/950822.1) id LAA02857; Fri, 12 Jan 1996 11:27:49 -0500 From: Received: by nova (5.0/SMI-SVR4) id AA08585; Fri, 12 Jan 1996 11:26:05 -0500 Date: Fri, 12 Jan 1996 11:26:05 -0500 Message-Id: <9601121626.AA08585@nova> >Date: Fri, 12 Jan 1996 11:25:22 +0100 To: hyperchem@hyper.com, support@hyper.com, 94970459@vax1.dcu.ie Cc: chemistry@www.ccl.net Subject: Chiral Selectivity -Reply X-Mailer: TFS Gateway V210U0533W Received: from matthey.com by nova.voicenet.com; Fri, 12 Jan 1996 11:26 EST Content-Type: text Content-Length: 2029 With regards to Paddy Kanes enquiry concerning chiral selectivity. I performed a little work in this area using HyperChem to look at Enantioselective hydrogenation of methyl pyruvate cataysed by cinchona alkaloid modified Pt catalysts. The problem being that calculations are not really possible in this system, hence I ended up performing integrations by eye. The results were however satisfactory. Simons et al Rec. Trav. Chim Pay-Bas 1994 113 465 cf Schwalm et al Catal Lett 23 1994 271 One of the problems to be aware of is that in real life there will not be 100 % enantioselectivity. Hence there are probably two pathways to product, one going through a higher energy pathway than the other, which corresponds to the chiral selectivity observed. This real energy difference only has to be small to give large enantiomeric excesses. Unfortunately, I feel the accuracy of the calculations involved can be less than the accuracy required. The good minimisers available today would prefer to seek out this global minimum - corresponding to the product in excess, and hide the pathway that gives the other enantiomer - hence hiding valuable information. My advice is therefore to try and explain things in terms of steric hindrance to explain the observed chiral selectivity, and apply a little chemical intuition before trusting the numbers generated. Try to think of how the enantiodifferentiation could occur, and place the reactant in a relavant orientation wrt to the chiral adduct and then perform a minimisation. Do this for both enantiomers. Not an ideal situation I know but it may help. Cheers, Keith ********************************************************************* Dr. Keith Simons TEL: +44-(0)1763-253126 Senior Development Chemist FAX: +44-(0)1763-253516 Johnson Matthey E-Mail simonk@matthey.com Process & ElectroCatalyst Development Orchard Road Royston Herts. SG8 5HE UK ********************************************************************** From jtgolab@amoco.com Fri Jan 12 12:03:04 1996 Received: from interlock.amoco.com for jtgolab@amoco.com by www.ccl.net (8.6.10/950822.1) id MAA03507; Fri, 12 Jan 1996 12:01:46 -0500 Received: by interlock.amoco.com id AA13176 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Fri, 12 Jan 1996 11:00:25 -0600 Message-Id: <199601121700.AA13176@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Fri, 12 Jan 1996 11:00:25 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Fri, 12 Jan 1996 11:00:25 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Fri, 12 Jan 1996 11:00:25 -0600 From: jtgolab@amoco.com (Joe Golab) Date: Fri, 12 Jan 1996 11:01:18 -0600 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Computational Flouresence Spectra? Cc: jtgolab@amoco.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi CCLers: Is anyone out here aware of a method to calculate flouresence spectra? (already programmed)? Is there a semiempirical way to do it? Please reply to me and I will summarize for the list. Thanks. -- :Joe jtgolab@amoco.com (708) 961-7878 +------------------------------------------------------------------------+ | Business conventions are important mainly because they demonstrate how | | many people a company can operate without. | +------------------------------------------------------------------------+ From dbabic@olimp.irb.hr Fri Jan 12 12:33:04 1996 Received: from olimp.irb.hr for dbabic@olimp.irb.hr by www.ccl.net (8.6.10/950822.1) id MAA04026; Fri, 12 Jan 1996 12:26:20 -0500 Date: Fri, 12 Jan 1996 12:26:20 -0500 Message-Id: <199601121726.MAA04026@www.ccl.net> Received: from feral by olimp.irb.hr (MX V4.1 VAX) with SMTP; Fri, 12 Jan 1996 18:07:47 MET-DST X-Sender: dbabic@olimp.irb.hr MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: dbabic@olimp.irb.hr (Darko Babic) Subject: Conference Announcement: MATH/CHEM/COMP X-Mailer: T h e F i r s t A n n o u n c e m e n t MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA will be held under the joint auspices of The Inter-University Center, Dubrovnik, Croatia, The Resource Use Institute, Pitlochry, United Kingdom, The International Society for Mathematical Chemistry, and The International Society for Theoretical Chemistry Physics. SCIENTIFIC COMMITTEE A. T. Balaban (Bucharest) H. Kroto (Brighton) V. Batagelj (Ljubljana) J. Ladik (Erlangen) A. Blumen (Freibug i. Br.) M. H. Lee (Athens, GA) J. Cioslowski (Tallahassee, FL) M. Randic (Des Moines, IA) A. Graovac (Zagreb) N. Trinajstic (Zagreb) E. C. Kirby (Pitlochry) G. X. Viennot (Bordeaux) D. J. Klein (Galveston, TX) T. P. Zivkovic (Zagreb) ORGANIZING COMMITTEE D. Babic (Zagreb) T. Pisanski (Ljubljana) S. D. Bosanac (Zagreb) D. Plavsic (Zagreb) Z. Djakovic (Zagreb) W. A. Seitz (Galveston, TX) A. Graovac (Zagreb) co-dir. D. Svrtan (Zagreb) D. Horvat (Zagreb) D. Veljan (Zagreb) E. C. Kirby (Pitlochry) co-dir. D. Vikic-Topic (Zagreb) T. P. Zivkovic (Zagreb) director SCOPE: Any subject pertinent in an interdisciplinary way to mathematics or computer sciences and chemistry is a legitimate topic. Current re- search in the application of computer modelling, combinatorics, graph theory and topology to any area of chemistry and statistical physics is recommended. The participants willing to deliver introductory co- urse or survey lectures on selected topics to nonspecialists should contact the organizer. SITE: The meeting will take place at the reconstructed building of The Inter-University Center in Dubrovnik. TRANSPORTATION: The city of Dubrovnik could be reached by air as well as by boat or bus from the ports of Rijeka and Split. For all questions concerning the accomodation and transportation, please contact Darko Babic, the secretary of the MCC '96. REGISTRATION FORM The enclosed registration form and abstract (which should and ABSTRACT: not exceed one typewritten page) should be received by the organizer before the February 29, 1996. PROCEEDINGS: All participants are invited to submit papers which are expect- ed to be published as a special issue of Croatica Chemica Acta. The participants unable to attend the meeting are invited to send their manuscripts to the organizer by mail. REGISTRATION FEE: The registration fee is USD 150, and for students USD 30. The fee is payable at latest upon the registration in Dubrovnik. Personal checks should be payable to Tomislav Zivkovic, MATH/CHEM/COMP '96. CORRESPONDENCE: All correspondence concerning the meeting should be addres- sed to the secretary of the Conference: Darko Babic Institute "Rudjer Boskovic" HR-10001 Zagreb, P.O.B. 1016 Croatia E-mail: dbabic@olimp.irb.hr, dbabic@faust.irb.hr phone: (+385)-(1)-4561-013 fax: (+385)-(1)-425-497 ============================================================================ Please, send to the organizer till February 29, 1996! REGISTRATION FORM MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA Name: ______________________________________________________ Accompanying persons: ______________________________________ Institution: _______________________________________________ Mailing address: ___________________________________________ Phone: ____________________ Fax: __________________________ E-mail: ____________________________________________________ ( ) I am interested in attending the MATH/CHEM/COMP '96. ( ) I enclose the Abstract. ( ) Keep my name on your mailing list. ( ) I am unable to attend, but I will send a manucript. ( ) I am a student. ( ) Please, reserve me 1-bed / 2-bed room in a hotel for the period: ________________________________________________________ ( ) Please, reserve me an airplane ticket from Zagreb to Dubrovnik and back. Other wishes regarding air or other means of trans- portation: ____________________________________________________ _______________________________________________________________ ============================================================================== From nauss@ucmod2.che.uc.edu Fri Jan 12 13:48:05 1996 Received: from ucmod2.che.uc.edu for nauss@ucmod2.che.uc.edu by www.ccl.net (8.6.10/950822.1) id NAA04893; Fri, 12 Jan 1996 13:45:32 -0500 Received: by ucmod2.che.uc.edu (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id NAA03834; Fri, 12 Jan 1996 13:49:30 -0500 From: nauss@ucmod2.che.uc.edu (Jeffrey L. Nauss) Message-Id: <9601121349.ZM3832@ucmod2.che.uc.edu> Date: Fri, 12 Jan 1996 13:49:21 -0500 Reply-To: Jeffrey.Nauss@UC.Edu Organization: Dept. Chemistry, University of Cincinnati X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: How to determine if a molecule is "stable"? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii A researcher here recently asked me to perform a vibrational analysis using Biosym's Dmol on a small molecule. Then, he asked me if the molecule is "stable", i.e. can it be synthesized. My immediate answer is that using just minimization techniques one cannot determine if a molecule will be "stable." Perhaps more sophisticated ab inito calculations can answer that question but I am unfamiliar with those type of calculations. So I pose the question to the group: how can one determine (or rather predict) that a given molecule can be made and will be stable? -- Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: Jeffrey.Nauss@UC.Edu * * CCCCCCC URL http://www.che.uc.edu/~nauss * **************************************************************************** From waite@cyclades.nrcps.ariadne-t.gr Fri Jan 12 14:48:05 1996 Received: from epmhs.gr for waite@cyclades.nrcps.ariadne-t.gr by www.ccl.net (8.6.10/950822.1) id OAA05689; Fri, 12 Jan 1996 14:43:28 -0500 Received: from isosun.ariadne-t.gr by epmhs.gr with SMTP id AA09604 (5.67a8/IDA-1.5 for ); Fri, 12 Jan 1996 21:26:59 +0200 Received: from (cyclades.nrcps.ariadne-t.gr) by isosun.ariadne-t.gr (4.1/SMI-4.0-MHS-6.0) id AA17099; Fri, 12 Jan 96 20:44:28 +0200 X-Ncc-Regid: gr.ariadnet Received: by (5.64/10.1) id AA29513; Fri, 12 Jan 96 21:43:37 +0200 Date: Fri, 12 Jan 96 21:43:37 +0200 From: WAITE JOHN ( E.I.E ) Message-Id: <9601121943.AA29513@> To: CHEMISTRY@www.ccl.net, P.Wilson@surrey.ac.uk Subject: Re: CCL:G:potassium basis sets X-Charset: ELOT_928 X-Char-Esc: 29 Dear Philip, Below is a K basis I have developed recently, hope it helps. Best wishes, John GTO BASIS FOR K STATE: 2S J.WAITE, THE NATIONAL HELLENIC RESEARCH FOUNDATION, ORGANIC CHEMISTRY INSTITUTE, VAS. KONSTANTINOU 48, ATHENS 116-35, GREECE L EIGENVALUES EXPONENTS COEFFICIENTS S -133.5319 -14.4891 -1.7480 -0.1470 3.059360228163170D+05 0.000107 -0.000031 0.000010 -0.000002 4.611785643408317D+04 0.000826 -0.000238 0.000078 -0.000015 1.050935121002313D+04 0.004320 -0.001239 0.000410 -0.000079 2.980500891138100D+03 0.017797 -0.005213 0.001710 -0.000327 9.734130949720731D+02 0.061003 -0.018059 0.006021 -0.001163 3.498610089496370D+02 0.170158 -0.054951 0.018122 -0.003457 1.349192088923789D+02 0.346596 -0.127613 0.043868 -0.008535 5.523723788191835D+01 0.389712 -0.215195 0.073844 -0.014014 2.366859932964734D+01 0.152760 -0.066949 0.029896 -0.006426 8.197602456551071D+00 0.008559 0.540422 -0.269003 0.055495 3.330901752308874D+00 -0.000522 0.572723 -0.427513 0.086561 8.160333610592040D-01 0.000116 0.044267 0.628046 -0.147847 3.158908475053185D-01 -0.000080 -0.008611 0.595890 -0.284038 2.757546342626413D-02 0.000007 0.000836 0.008751 1.074562 P -11.5186 -0.9539 2.214095961689800D+03 0.000464 -0.000142 5.295410279881589D+02 0.003900 -0.001189 1.734847227817506D+02 0.020126 -0.006221 6.612671367912298D+01 0.075300 -0.023597 2.747314320526678D+01 0.203250 -0.066332 1.195449981989244D+01 0.366327 -0.123488 5.357815339737995D+00 0.377479 -0.139126 2.426292483503710D+00 0.145184 0.054233 1.040931801416049D+00 0.009715 0.416458 4.310422727618118D-01 0.000729 0.502740 1.707761927758918D-01 -0.000146 0.176487 ENERG= -0.5991615450148D+03, VIR= -0.19999982D+01, .