From owner-chemistry@ccl.net Mon Jan 22 07:51:06 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id HAA23478; Mon, 22 Jan 1996 07:42:02 -0500 Received: from alpha.xerox.com for merkle@parc.xerox.com by bedrock.ccl.net (8.7.1/950822.1) id HAA23973; Mon, 22 Jan 1996 07:41:59 -0500 (EST) Received: from manarken.parc.xerox.com ([13.2.116.21]) by alpha.xerox.com with SMTP id <53497(15)>; Mon, 22 Jan 1996 04:41:22 PST Received: by manarken.parc.xerox.com id <12175>; Mon, 22 Jan 1996 04:41:14 -0800 From: Ralph Merkle To: chemistry@ccl.net Subject: Re: CCL:G:How can we deposit ab initio results in an archive? Message-Id: <96Jan22.044114pst.12175@manarken.parc.xerox.com> Date: Mon, 22 Jan 1996 04:41:12 PST > From www.ccl.net!chemistry-request Sat Jan 20 14:23:53 1996 > X-NS-Transport-ID: 08002010689200C78195 > Date: Sat, 20 Jan 1996 12:36:32 -0800 > Sender: chemistry-request@www.ccl.net > From: PEARLMAN@vax.phr.utexas.edu > Subject: CCL:G:How can we deposit ab initio results in an archive? > To: CHEMISTRY@ccl.net > Content-Length: 1358 > > Dear Netters: > > We have performed close to 200 geometry optimizations at the 6-31G** level, > many including MP2 correlation correction. Especially since the compounds > contain between 4 and 14 heavy atoms (average of 8), these calculations > represent a substantial body of information which we would like to share > with the comp. chem. community by depositing the results in one (or more) > appropriate archives. > I would strongly urge that you put them on the web. Create a web page with a one-line description for each calculation (describing the compound, the calculation, and any other relevant information), then link that one-line description to a web page showing the output of the calculation. When you've done this, post the URL of this "index page" to the group. The results would then be easily available to anyone with a web browser. Other groups could, of course, do likewise. A page listing all such groups would be useful to allow people to find the results. When this approach became unwieldy, someone could set up an automated index page (likely using available software for automatically creating such indices). The index software would be pointed at all pages that showed the outputs of calculations, and would create an appropriate index. Depending on the ambition of the person or group establishing such a page, the indexing software might incorporate specific knowledge or understanding of the chemical nature of the calculations, thus enhancing the usefulness of the index. Simply putting the raw calculations on the web should result in their being indexed by the growing number of indexing services. Searches using appropriate keywords using one of these popular search engines should then be an effective way of finding results. (Using Alta Vista, http://altavista.digital.com, I found the outputs of several Gaussian runs by using the advanced query facility and the query "Gaussian NEAR TM NEAR system NEAR programs". I could just as easily have added other keywords such as "6-31" or "MP2"). Regardless of how the information is indexed, the first step is clearly to make the raw results available on the web. Hiding the results in a proprietary data base is a much less effective method of making this information available. Ralph C. Merkle Xerox PARC From nissen@highscreen.int.pan.wroc.pl Mon Jan 22 10:21:08 1996 Received: from highscreen.int.pan.wroc.pl for nissen@highscreen.int.pan.wroc.pl by www.ccl.net (8.6.10/950822.1) id KAA25968; Mon, 22 Jan 1996 10:07:37 -0500 Received: from [156.17.85.46] (b8p111.int.pan.wroc.pl [156.17.85.46]) by highscreen.int.pan.wroc.pl (8.6.11/8.6.9) with SMTP id QAA29421 for ; Mon, 22 Jan 1996 16:01:06 +0100 Date: Mon, 22 Jan 96 17:07:20 CST From: "Barbara Nissen-Sobocinska" Message-Id: <72781.nissen@highscreen.int.pan.wroc.pl> X-Minuet-Version: Minuet1.0_Beta_16 Reply-To: X-POPMail-Charset: English To: chemistry@www.ccl.net Subject: workshopSpectr.&Struct.ofRareEarthSystems Dear Netters, Please, pass this information to everyone who could be interested in the conference. Thank you. Barbara Nissen-Sobocinska IInd International Winter Workshop on Spectroscopy and Structure of Rare Earth Systems SSRES Polanica Zdroj,Poland March 24-29, 1996 Organizers: - Institute for Low Temperatures and Structure Research, Polish Academy of Sciences, Wroclaw,Poland - Institute of Chemistry, Wroclaw University, Poland - Institute of Inorganic Chemistry and Metallurgy of Rare Elements, Technical University of Wroclaw,Poland - State Committee of Scientific Research, Warsaw, Poland Address of the Conference: 57-320 Polanica Zdroj, Poland Hotel "Nasz Dom" 1, Cicha Street tel./fax (072) 112626 (from Poland) (8732) 112626 (from Wroclaw) Important address: CONFERENCE SECRETARIAT Professor Jerzy Hanuza Institute for Low Temperatures and Structure Research, Polish Academy of Sciences Okolna Street 2, 50-950 Wroclaw, Poland phone (4871) 34-350-21 fax (4871) 441029 e-mail: hanuza@highscreen.int.pan.wroc.pl Invited Lectures (40 min): H.D. Amberger (Germany), F. Auzel (France), G. Boulon (France), M. Elbanowski (Poland), C.D. Flint (UK), J. Garcia-Sole (Spain), J. Heber (Germany), J. Holsa (Finland), A.A. Kaminskii (Russia), A.A. Kaplanskii (Russia), J.C. Krupa (France), J.H. Langer (Poland), J. Legendziewicz (Poland), J.A. Mares (Czech Republic), A. Meijerink (the Netherlands), G. Meyer (Germany), P. Porcher (France), J.P. Riehl (USA), R. Reisfeld (Israel), V.I. Sokolov (Russia), A. Suchocki (Poland), W.M. Yen (USA). Oral Contributions (25 min): M. Bettinelli (Italy), K. Bukietynska (Poland), M. Campbell (UK), M. Chua (Hong Kong), G.F. De Sa (Brazil), F. Kaczmarek (Poland), S. Lis (Poland), T. Luxbacher (Austria), G. Malashkevich (Beloruss), M. Malinowski (Poland), N. Pelletier (France), M. Pietraszkiewicz (Poland), H. Przybylinska (Poland), V. Nekvasil (Czech Republic), R.J. Radwanski (Poland), N. Sokolov (Russia), W. Strek (Poland), A.J. Wojtowicz (Poland). Topics of the Conference: 1. Structure and spectroscopy of inorganic and bioorganic systems 2. Radiative and nonradiative processes 3. Energy transfer and dynamics 4. Vibronic transitions 5. Laser materials and technology 6. Point centre and defects in crystals 7. Intermolecular interaction and their spectroscopic evidences The scope of the IInd International Winter Workshop on Spectroscopy and Structure of Rare Earth Systems will be focused on all aspects of fundamental and applied spectroscopy research, including both experimental and THEORETICAL investigations. Poster contribution Its dimensions are 100cmx100cm Abstracts Camera-ready one page abstract should start with the title of the contribution followed by the author(s)name(s) affiliation(s) and address(es). Abstract should be written in the area of 16 cm wide and 25 cm long, font for the title 14pi and for the other text 12pi, line spacing 1.5. In the exceptional cases the text could be send by E-mail in ASCII code. Conference deadlines: - February 20, 1996 submission of the single page abstract, - February 29, 1996 final registration, payment of the conference fees: - for active participants 200$(500zl), - for students and accompanying persons reduced fee 100$(250zl) Bank account of INT i BS Pan Wroclaw no. 359209-3551-131 Bank WBK SA o/Wroclaw Kosciuszko Square 7/8 50-950 Wroclaw, Poland (Conference SSRES 96) From D.Durran@surrey.ac.uk Mon Jan 22 11:06:09 1996 Received: from mailb.surrey.ac.uk for D.Durran@surrey.ac.uk by www.ccl.net (8.6.10/950822.1) id KAA26965; Mon, 22 Jan 1996 10:52:14 -0500 Received: from central.surrey.ac.uk by mailb.surrey.ac.uk with SMTP (PP); Mon, 22 Jan 1996 15:48:24 +0000 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA03267; Mon, 22 Jan 1996 15:48:18 GMT From: Mr David M Durran Message-Id: <9601221548.AA03267@central.surrey.ac.uk> Subject: Visual NBO's To: CHEMISTRY@www.ccl.net Date: Mon, 22 Jan 96 15:48:16 GMT Cc: D.Durran@surrey.ac.uk Mailer: Elm [revision: 70.85] Hello, Could anybody tell me the best way of visualising the natural orbital analysis from G94 please ? I can visualise the normal SCF MO's by converting the chk file to fchk format and using AVS or PSI88. Is there a similar method for looking at the natural orbitals ? Thankyou for any help Mike From owner-chemistry@ccl.net Mon Jan 22 13:06:10 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA28692; Mon, 22 Jan 1996 12:54:51 -0500 Received: from quimica.urv.es for ricart@quimica.urv.es by bedrock.ccl.net (8.7.1/950822.1) id MAA27702; Mon, 22 Jan 1996 12:54:45 -0500 (EST) Received: by quimica.urv.es (AIX 3.2/UCB 5.64/4.03) id AA40114; Mon, 22 Jan 1996 18:34:36 +0100 From: ricart@quimica.urv.es (Josep M. Ricart) Message-Id: <9601221734.AA40114@quimica.urv.es> Subject: Comparing servers To: chemistry@ccl.net Date: Mon, 22 Jan 1996 18:34:35 +0100 (NFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear netters, Has anybody any experience with IBM G30 or J30 servers? We would like to know the performance of such machines with respect to IBM RISC 3CT workstation. We need a server to be used to support a maximum of twenty users simultaneously running Fortran compilations and/or CERIUS/2 and/or Mathematica, Matlab and/or something like that. A possible configuration could be 256 MB RAM and 4 PPC 604 We'll sumarize. Thank you very much and best regards. ______________________________________________________________________ Josep M. Ricart Grup de Quimica Quantica - Departament de Quimica ______________________________________________________________________ UNIVERSITAT ROVIRA I VIRGILI TEL: +34-(9)77-559568 Placa Imperial Tarraco, 1 FAX: +34-(9)77-559563 43005 - TARRAGONA (SPAIN) e-mail: ricart@quimica.urv.es ______________________________________________________________________ From owner-chemistry@ccl.net Mon Jan 22 13:36:11 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA29461; Mon, 22 Jan 1996 13:23:20 -0500 Received: from quimica.urv.es for ricart@quimica.urv.es by bedrock.ccl.net (8.7.1/950822.1) id NAA28284; Mon, 22 Jan 1996 13:22:55 -0500 (EST) Received: by quimica.urv.es (AIX 3.2/UCB 5.64/4.03) id AA31342; Mon, 22 Jan 1996 18:52:39 +0100 From: ricart@quimica.urv.es (Josep M. Ricart) Message-Id: <9601221752.AA31342@quimica.urv.es> Subject: CAT-96, 2nd announcement To: chemistry@ccl.net Date: Mon, 22 Jan 1996 18:52:39 +0100 (NFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: quoted-printable 6th INTERNATIONAL CONFERENCE ON THEORETICAL ASPECTS OF HETEROGENEOUS CATALYSIS TARRAGONA ,CATALONIA, SPAIN JUNE 2-7, 1996 -------------------------------------------------------------------------= ------ SECOND ANNOUNCEMENT & CALL FOR PAPERS -------------------------------------------------------------------------= ------ IMPORTANT DEADLINES January, 15th, 1996 Submission of Abstracts for papers where oral presentation is request= ed. February, 15th, 1996 Registration and full board reservation at the conference site. Deadline = for registration at the regular fee. March, 15th, 1996 Poster Abstract submission. June, 7th, 1996 Deadline for manuscript submission. -------------------------------------------------------------------------= ------ SCOPE AND BACKGROUND We cordially invite you to participate in the 6th International Conferenc= e on Theoretical Aspects of Heterogeneous Catalysis, CAT-96, which will be hel= d 2-7 June 1996 in Tarragona, Spain. CAT-96 follows the five previous bi-annual meetings in Lyon (France), Zakopane (Poland), Berkeley (USA), Crakow (Pol= and), and Berlin (Germany); it will continue and extend the scientific exchange= s established at these meetings. The major focus of CAT-96 will be on theory but there will be several experimental presentations. A key goal of CAT-96 is to enhance existing a= nd to foster new interaction between workers in these two important and complementary aspects of the fundamental science of catalysis. Tarragona was founded by the Romans in about 218 B.C. Many monuments have= been well preserved from the time when it was the capital of the Hispania Cite= rior: praetorium, circus, amphitheatre, aqueduct, forum, walls, etc. Situated o= n the Mediterraneum coast, Tarragona is an active city of 120,000 inhabitants;i= t has pleasant avenues, a look-out point over the Mediterranean and an archeolo= gical walk round the old city including the Cyclopean Iberian and Roman walls. -------------------------------------------------------------------------= ------ LOCATION The conference will take place at the "Ciutat de repos i vacances de Tarragona", a vacation resort 200 meters from the wonderful mediterranean beaches of the Catalonian Golden Coast. The resort is on a site of 140,00= 0 m2 (about 300 acres) and is surrounded by gardens and by pine trees. It is l= ocated 4.2 Km from Tarragona and can be reached by either bus or taxi. A limited number of rooms for attendees are available at the resort; priority for t= hese rooms will be given to invited lecturers and to people who register early= . Tarragona is easily reached by air, rail or car. The closest internationa= l airport is at Barcelona, 100 Km from Tarragona. Participants arriving at Barcelona by air can reach Tarragona by train. Trains leave the airport f= or Barcelona Central station every 30 minutes; from where trains leave almos= t every hour for the 75 minutes trip to Tarragona. Further information on reaching the conference site will be included in t= he final announcement which will be sent ONLY to people who have responded t= o this announcement and have returned their registration form. -------------------------------------------------------------------------= ------ TENTATIVE SCIENTIFIC PROGRAM The scientific program will include 15 invited lectures of 50 minutes plu= s 10 minutes discussion, 20 contributed talks of 25 minutes plus 5 minutes discussion and two poster sessions. The schedule has been arranged in thi= s way in order to avoid parallel sessions. People wishing to present oral or po= ster contributions have to submit an abstract. Those participants requesting o= ral presentations must submit it before 15 January 1996, while the deadline f= or poster abstracts is 15 March 1996. Based on the abstracts, the organizing committee will select the papers w= hich will be accepted for oral or for poster presentation. So far 48 requests = for contributed lectures have been received. It is clear that many of the req= uests for oral presentation will have to be accepted as poster contributions. Authors will be informed about the form of their presentations after revi= ew by the organizing and local scientific committees. -------------------------------------------------------------------------= ------ TOPICS The conference will cover both experimental and theoretical aspects relat= ed to heterogeneous catalysis; in particular the following topics will be cover= ed: Metal and/or metal oxides in catalytic systems Theoretical concepts and computational methods Reactions on surfaces and clusters Acid-base catalysis Thin films and supported clusters Surface reaction dynamics -------------------------------------------------------------------------= ------ INVITED LECTURES M. C. Asensio, Instituto de Ciencia de Materiales de Madrid, Spain, & LUR= E, France. "Electronic and structural determination in situ of interfaces us= ing Synchrotron Radiation: Importance in Heterogeneous Catalysis" P. S. Bagus, University of Groningen, The Netherlands & Universitat de Barcelona, Spain, "Analysis of the interaction of adsorbates with oxide surfaces: ab initio cluster model studies" R. Dovesi, Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica d= ei Materiali, Universita degli Studi di Torino, Italy, "A comparison of peri= odic, embedded cluster and cluster results in the study of chemisorption on ion= ic and covalent oxides" W. A. Goddard III, Materials and Molecular Simulation Center, California Institute of Technology, USA, "Chemical mechanism of catalytic processes = from ab initio calculations on clusters and surfaces: Application to selective oxidation by VPO, activation of CH4, and stereoselective Ziegler-Natta polymerization" D. W. Goodman, Department of Chemistry, Texas A&M University, USA "Model Catalytic Studies Using Ultrathin Metal and Metal Oxide Films" O. Gropen, Institute of Mathematical and Physical Science, University of Tromso, Norway, "Methods for calculations of chemisorption of small molecules on heavy metal clusters" M. Grunze, Angewandte Physikaliche Chemie am Physikalisch Chemischen Inst= itut der Universit=E4t Heidelberg, Germany, "Structural Characterization of la= rge organic adsorbates" K. Hermann, Fritz-Haber Instit=FCt der Max Planck Gesellchaft, Germany, "= Active sites and reactive chemisorption of molecules at metal and oxide surfaces= " D. King, Department of Chemistry, University of Cambridge, United Kingdom= , "Mechanistic Control of a biphasic Catalytic Reaction: Ammonia Oxidation = on Pt(100)" G. Pacchioni, Dipartimento di Chimica Inorganica, Metallorganica e Analit= ica, Universita' degli Studi di Milano, Italy, "Quantum Chemistry of supported= metal clusters and films on ionic and metallic substrates" F. Ruette, Instituto Venezolano de Investigaciones Cientificas, Venezuela= , "Theoretical Modelling of Hydrotreatment Reactions for Oil Components" M. Salmeron, Material Science Division, Lawrence Berkeley Laboratory, USA= , "Application of the STM to surface chemistry and catalysis studies" J. Sauer, Max Planck Gesellchaft zur Furderunf der Wissenschaften E.V. Arbeitsgruppe Quantuenchemie und der Humboldt-Universit=E4t, Germany, "Mo= delling the structure and reactivity of zeolite catalysts with ab initio techniqu= es" H. Sellers, South Dakota State University, USA, "Thermodynamic and ab ini= tio calculations on ion-metal surface interactions" U. Wahlgren, Physikum, University of Stockholm, Sweden, "Model studies of reactions on metal surfaces" -------------------------------------------------------------------------= ------ CALL FOR PAPERS People who have invited and contributed (oral or poster) presentations at CAT-96 are expected to contribute a paper to the conference proceedings w= hich will be published in a special issue of Journal of Molecular Catalysis. In order to conform to the limits imposed by the journal, authors are req= uested to limit the size of their papers to less than 20 typed pages for invited presentations and less than 10 pages for contributed presentations. The s= ize limits of the manuscript does not include references and figures. Every effort will made to insure a rapid review of the papers. Although t= he deadline for manuscript submission is at the conference closure authors a= re encouraged to submit at their earlier convenience; early submission will = speed up the publication of the conference proceedings. Details for manuscript preparation may be found in any issue of Journal of Molecular Catalysis. All participants will receive an issue of the conference proceedings with= no extra cost. -------------------------------------------------------------------------= ------ REGISTRATION FEE The registration fee for active participants will be of 30,000 spanish pt= s. ($250) if formalized before February 15th 1996 and 50,000 ($400) after th= is deadline. Conference fee warrants attendance at the scientific sessions, = a book of abstracts to be distributed at the conference registration desk, and a= free copy of the special issue of the Journal of Molecular Catalysis with the conference proceedings (to be mailed after the conference). It also cover= s the conference dinner, coffee breaks, excursion and visit to the city. -------------------------------------------------------------------------= ------ ACCOMMODATION Accommodation at the conference site in fully equipped apartments is avai= lable for invited speakers and for about 100 participants. The apartments conta= in either one or two bedrooms, a living area, a balcony or terrace area and bathroom facilities. Each bedroom contains two single beds but only one participant will normally be assigned to a bedroom. However, there are possibilities for a participant to share a room with a companion or for t= wo participants to share a room; see below. The fee for accommodation at the conference site includes room and full board of three meals, breakfast, l= unch and dinner. Conference registration will be on Sunday, 2 June with the sessions begin= ning on Monday, 3 June and continuing until the conference close at mid-day Fr= iday, 7 June. For the convenience of participants staying at the conference sit= e, it will be possible to arrive on Saturday, 1 June, before lunch and to remai= n until Saturday, 8 June after breackfast at no extra cost. For those participants who stay at the conference site and who occupy a r= oom to themselves, accommodation and full board for up to 7 days will be 50,000 = Pts ($400); the conference fee is an additional 30,000 Pts ($250). Since the = number of places is limited they will be assigned on a first come first serve ba= sis. Reservations will be guaranteed only when a check or a bank transfer for = the total amount above indicated will be received by the organizers. If the bedroom is shared with an accompanying person or with another conf= erence participant, the cost for room and board for each person will be 40,000 P= ts ($325). Reservation for accompanying persons or for participants who wish= to share a bedroom must be made at the same time. Those participants wishing to stay downtown Tarragona will need to find t= heir own accommodations. Meal tickets will be available at a cost of 1500 pts = for either lunch or dinner. -------------------------------------------------------------------------= ------ SOCIAL PROGRAMME FOR ACCOMPANYING PERSONS The conference site is walking distance to the beach; weather in June is usually warm and sunbath or swimming in the Mediterranean is a nice possibility. Sport facilities may be used at low cost. Excursions to Tarr= agona, Barcelona and other interesting locations will be organized daily also at= very reasonable prices. -------------------------------------------------------------------------= ------ GRANTS We plan to have special conditions for a limited number, ~ 30, of Ph. D. students. A formal request accompanied by a recommendation letter from th= eir Ph. D. supervisor and a short curriculum must be addressed to the confere= nce organizers. Students having a conference grant will have free registration and will b= e accommodated in apartments with three double rooms and sharing the room w= ith another student. The cost of room and board will be 25,000 pts ($200). -------------------------------------------------------------------------= ------ PAYMENT Payment of the conference fee or for conference registration plus full ro= om and board accommodation (with accompanying person if it is the case) can be m= ade by sending the organizers a check payable to "Universitat de Barcelona - 6th International Conference on Theoretical Aspects of Heterogeneous Catalysi= s" together with the filled registration form. Participants can also order a= bank transfer to "La Caixa" account # 2100-3642-18-2200030511; in this case pl= ease send the organizers a copy of the bank transfer, preferably by FAX and, a= lso, the properly filled registration form. Check and bank transfers should be= in Spanish Pesetas. For the convenience of participants from outside Europe, checks may be ma= de payable in U.S. $. -------------------------------------------------------------------------= ------ CONFERENCE COMMITTEE INFORMATION INTERNATIONAL SCIENTIFIC COMMITTEE G. Ertl, Fritz-Haber Institut, Germany D. King, Cambridge University Chemical Laboratory, England R. A. van Santen, Technische Universiteit Eindhoven,The Netherlands H. Sellers, South Dakota State University, USA V. Staemmler, University of Bochum, Germany LOCAL SCIENTIFIC COMMITTEE S. Vic, REPSOL I+D J. L. G. Fierro, Instituto de Catalisis y Petroleoquimica, CSIC, Madr= id M. A. Camblor, Instituto de Tecnologia Quimica, CSIC, Valencia J.A. Odriozola, Universidad de Sevilla J. Fernandez-Sanz, Universidad de Sevilla ORGANIZING COMMITTEE P.S. Bagus*, R. Caballol**, J. Casanovas**, A. Clotet**, F. Illas*, A. Po= vill*, J.M. Ricart**, J. Rubio*, C. Sousa*. *Dept. Quimica Fisica **Dept.Quimica Universitat de Barcelona Universitat Rovira i Virgili C/ Marti i Franques, 1 P. Imperial Tarraco, 1 08028-Barcelona (Spain) 43005- Tarragona (Spain) Phone:34-3-4021229 Phone:34-77-559568 Fax: 34-3-4021231 Fax: 34-77-559563 Conference e-mail: cat96@quimica.urv.es www: http://www.quimica.urv.es/~cat96/cat96.html -------------------------------------------------------------------------= ------ SPONSORS Universitat Rovira i Virgili. Universitat de Barcelona. Comissionat per a Universitats i Recerca - CIRIT Ministerio de Educacion y Ciencia - DGICYT Asociacion Empresarial Quimica de Tarragona. Societat Catalana de Quimica. Fundacio Catalana per a la Recerca. Grupo Especializado de Catalisis de la Real Sociedad Espanyola de Quimica= . REPSOL. HOECHST. DOW. CARBUROS METALICOS. IBM Apple Computer Spain. Col.legi Associacio de Quimics de Catalunya. -------------------------------------------------------------------------= ------ REGISTRATION FORM If you need a Registration form, please send an email and we will send you a registration form in postscript format. -------------------------------------------------------------------------= ------ From patrick@om3.ch.umist.ac.uk Mon Jan 22 16:06:12 1996 Received: from nessie.mcc.ac.uk for patrick@om3.ch.umist.ac.uk by www.ccl.net (8.6.10/950822.1) id PAA02650; Mon, 22 Jan 1996 15:53:11 -0500 Received: from om3.ch.umist.ac.uk (actually trigger.ch.umist.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Mon, 22 Jan 1996 20:52:44 +0000 Received: by om3.ch.umist.ac.uk (940406.SGI/) for CHEMISTRY%www.ccl.net@nessie.mcc.ac.uk id AA05674; Mon, 22 Jan 96 21:11:56 GMT Date: Mon, 22 Jan 1996 21:11:56 +0000 (GMT) From: patrick Subject: Gaussian output format for xmol To: CHEMISTRY@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello Which Gaussian output file is readable by xmol? I've tried the log file with no success. Input file works fine. ____________________________________________________________________________ Patrick J O'Malley Department of Chemistry Learn from the mistakes of others. UMIST You won't have time to make them Manchester all yourself! M60 1QD UK TEL: (061) 200 4536 FAX: (0161) 200 4019 E-mail: patrick@trigger.ch.umist.ac.uk WWW: http://trigger.ch.umist.ac.uk:8081/home.html SURF the ZEOLITE WEB at http://trigger.ch.umist.ac.uk:8081/zeolites/web/intro.htm __________________________________________________________________________ From xiaopeng@astro.ocis.temple.edu Mon Jan 22 17:36:13 1996 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.6.10/950822.1) id RAA03950; Mon, 22 Jan 1996 17:24:34 -0500 Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id OAA05835; Mon, 22 Jan 1996 14:55:58 -0500 (EST) Date: Mon, 22 Jan 1996 14:55:56 -0500 (EST) From: Peking To: ccl Subject: Gaussian TS optimization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear nettlers, I am wondering if there is a way in Gaussian94 or Gaussian92 to do the following. First, use QST or LST to get a guess structure of a saddle point. Then use "fopt" or "opt" with the option of =ts. try to get a first order saddle point(of course if it gives us, we need to do frequency calculation to confirm). However, I ran into a lot of "error termination" with the message "Wrong number of Negative eigenvalues: Desired =1 Actual=n" n is a positive integer, sometimes,2 ,sometimes 3,etc. I know this means that the starting point is not good enough . What I am wondering is : is there a way to ask Gaussian92 or 94 to continue the optimization without changing the initial guess structure? Since although you change the coefficient when you use LST or QST, it does not help either, and still got the "error termination message". I bumped a lot of this case. I thought it should not be so.... Thanks a million in advance! xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu ======================================================