From smori@utsc.s.u-tokyo.ac.jp Wed Feb 28 02:31:11 1996 Received: from utsc.s.u-tokyo.ac.jp for smori@utsc.s.u-tokyo.ac.jp by www.ccl.net (8.7.1/950822.1) id CAA20126; Wed, 28 Feb 1996 02:06:57 -0500 (EST) Received: by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA20825; Wed, 28 Feb 96 16:05:42 JST Date: Wed, 28 Feb 96 16:05:42 JST From: Seiji Mori Message-Id: <9602280705.AA20825@utsc.s.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: summary of Reliablity of B3LYP functional in heavy metals Dear Sirs; I have two replys from Drs. Jan Hrusak and Martin Kaupp. Thanks for them. I show their messages as following. --original question-- Dear netters. 1. Do you know that the reliabilities of B3LYP functional in heavy atoms such as Au, Hg, Pb , especially Hg, and these complexes (IP, structure, thermodynamics, and so on)? Basis sets in complexes are DZP quality. Would you please show references? 2. In the present, I will select Steven's ECP in heavy atoms. Stevens, W. J. et al. Can. J. Chem, 1992, 70, 612. Dolg's ECP(Theoretica Chim Acta, 1990, 77, 123) is more useful than Steven's, because that is more popular and larger basis set than Steven's. It's pity that, I think, in Gaussian 9X, we cannot use Dolg's ECP . That is because I think , in the pseudopotential of Hg, projection of angular symmetry l=4 (g) is not treated in G9X. Really true? If not, please send me the input example using Dolg's ECP. Thanks in advance Seiji Mori --end--- ---From Hrusak--- In the past we did quite a lot comparative studies (i.e. BP, BLYP, B3LYP vs. CCSD(T) ) for complexes of heavy TM atoms and ions. It seems from that comparisons, that the pure DFT methods as well as the hybride methods gives reliable results as far as geometries and bond energies are concerned. We concentrate on the series Cu, Ag, and Au TM. However, few calculations were done also for other TM. With respect to the basis and ECP it seems, that the DOLG proceed much better as the HAY and WADT, but the best results were obtained with the DFT optimized DGAUS ECP's. We compared also the results of different codes (ADF, G9x, DGAUS) and compared the convergency of the results with respect to the basis set as well as to the relative stabilities measured by us in gas phase experiments Few of the results are already published Organometallics 14, 1995, 312 Organometallics 14, 1995, 1284 Organometallics 14, 1995, 4409 Chem Phys. Lett. 233. 1995, 249 Chem Phys. Lett. 236. 1995, 194 and others are submitted for publication ---end--- ---From Kaupp--- > Dolg's ECP(Theoretica Chim Acta, 1990, 77, 123) is more useful than Stevens', > because that is more popular and larger basis set than Stevens'. > It's pity that, I think, in Gaussian 9X, we cannot use Dolg's ECP > . That is because I think , in the pseudopotential of Hg, the projection of > angular symmetry l=4 (g) is > not treated in G9X. Really true? If not, please send me the input example > using Dolg's ECP. You have two possibilities for getting around this, and both give very good results: a) you ignore the g-projector (that's what I usually do for small-core ECPs like the one for Hg you indicated). b) you use the g-projector as a local term and subtract it from all other terms (that's what I usually do for large-core ECPs like the one for Pb due to Kuechle et al. Mol. Phys. 1991,74,1245). That implies that you have g-proj. as h, i, j-projector etc. as well, but that doesn't create any problems. Below is an input for Hg with the g-projector ignored. You only need to add the g-projector as local term (i.e. the first one which now has a coefficient of zero) and subtract it from all other terms (i.e. add it with opposite sign of the coefficient). Martin Kaupp --- As later, I have some questions for carrying out using Dolg ECP to Dr, Kaupp. His main reply is as following. --From Kaupp -- > For mercury compounds using Dolg's relavistic ECP (Theoretica Chim Acta, > 1990, 77, 123), > did you carry out your results with MOLPRO program in your papers? > I have used both MOLPRO and Gaussian. In some cases I even calculated reaction energies using both programs together (the older MOLPRO version could not do coupled-cluster calculations for open-shell fragments but Gaussian does not use symmetry in the coupled-cluster part), after checking that both programs give the same energies. For this I omitted the g-projector on Hg also in MOLPRO, but essentially there's no difference. ---end-- Later, I found W. Koch and Schwarz et al reported in JCP, 1995, 102, 4931 that Becke Half-and-half functional (BHLYP) gives better results than B3LYP in the case of MCH3+ (Checked not all case!) so that we can contribute to check these efficiencies. I don't know why are BHLYP calculations less popular than B3LYP. Why? I notice future results and development of DFT. Sincerely yours, Seiji Mori ############################################################## Seiji Mori Graduate student in Nakamura Laboratory (Lab. of Physical Organic Chemistry) Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyou-ku, Tokyo 113, JAPAN. email:smori@utsc.s.u-tokyo.ac.jp --- Now my homepage is under construction. http://www.chem.s.u-tokyo.ac.jp/personal/nakamuralab/smori.html ############################################################## From hebant@ext.jussieu.fr Wed Feb 28 03:31:11 1996 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.7.1/950822.1) id DAA20463; Wed, 28 Feb 1996 03:21:10 -0500 (EST) Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.7.3/jtpda-5.2) with ESMTP id JAA20491 ; Wed, 28 Feb 1996 09:20:47 +0100 (MET) Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Wed, 28 Feb 1996 09:20:43 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 28 Feb 1996 09:19:25 +0100 To: Christoph Heidelbach , chemistry@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Re: CCL:MD parameters from ab initio Cc: cheidel@gwdg.de At 18:57 27/02/96, Christoph Heidelbach wrote: >Hallo everybody out there, > >I am searching for some information about the evaluation of force field >parameters for molecular dynamics from ab initio or semiempirical calculations. >What I am looking for is how to fit atomic charges and >Lennard-Jones-parameters. >Any answers will be greatly appreciated and I will summerize all replies. > >Best regards. > >Christoph > We have done something like that in our lab : we have computed pair potential function of Born Huggins Mayer type with DMol calculations : Point energies are performed for the 2 atoms involved in the potential with fixed geometry. Then, a curve fitting (with Kaleidagraph) allowed us to obtain the parameters. See e.g. Roullet, G., J. J. Legendre, et al. (1994). "Ab-initio and molecular dynamics studies of molten NaCl Graphite interfaces." Molten Salt Forum 1-2: 105-116. Hope this helps you Pascal ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** From WILLSD@conrad.appstate.edu Wed Feb 28 07:31:12 1996 Received: from listserv.appstate.edu for WILLSD@conrad.appstate.edu by www.ccl.net (8.7.1/950822.1) id HAA21509; Wed, 28 Feb 1996 07:27:47 -0500 (EST) Received: from VX8550.APPSTATE.EDU ([152.10.1.2]) by listserv.appstate.edu with ESMTP id <13476-21922>; Wed, 28 Feb 1996 07:27:43 -0500 Received: from conrad.appstate.edu by conrad.appstate.edu (PMDF V5.0-5 #8642) id <01I1QLN5ST689JDF17@conrad.appstate.edu> for CHEMISTRY@www.ccl.net; Wed, 28 Feb 1996 07:27:22 -0400 (EDT) Date: Wed, 28 Feb 1996 07:27:22 -0400 (EDT) From: willsd@conrad.appstate.edu Subject: Unichem transition state search To: CHEMISTRY@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT I would like to learn about using unichem (initially just the semi-empirical methods, but later dgauss and/or gaussian) to model transition states. I thought a simple case to start with would be the keto-enol transition state for 2-butanone. In MOPAC and gaussian there are methods to help get close to the transition state (saddle and lst or qst) that start with initial state and final state geometries. Unichem does have an option to optimize to a transistion state, but seems to lack the tools needed to find an approximate structure that is close enough for the optimizer to take over. I have made several unsucessful attempts at "guessing" what this ts might look like, but so far have not found a good enough guess. I am using unichem's implementation of am1, and so far have only found structures whose gradients are too large for computation of frequencies, and so I have no confidence that I have found the ts. Any suggestions? From toukie@zui.unizh.ch Wed Feb 28 10:39:41 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.7.1/950822.1) id JAA22552; Wed, 28 Feb 1996 09:45:04 -0500 (EST) From: Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA26691; Wed, 28 Feb 96 15:44:25 +0100 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA29869; Wed, 28 Feb 1996 15:44:18 +0100 Message-Id: <9602281444.AA29869@rzurs3.unizh.ch> Subject: Seeking X-Windows emulators To: chemistry@www.ccl.net Date: Wed, 28 Feb 1996 15:44:18 +0100 (MET) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Dear Colleagues; I am seeking X-Windows emulators for the following operating systems: (a) DOS/Windows (b) Linux I am _not_ looking for X-Windows emulators for Macintosh. If you can provide any information, I would appreciate hearing from you. Sincerely, S. Shapiro Zuerich toukie@zui.unizh.ch From WATOC96@vms.huji.AC.IL Wed Feb 28 11:09:24 1996 Received: from VMS.HUJI.AC.IL for WATOC96@vms.huji.AC.IL by www.ccl.net (8.7.1/950822.1) id KAA22885; Wed, 28 Feb 1996 10:24:48 -0500 (EST) Received: by HUJIVMS (HUyMail-V7b); Wed, 28 Feb 96 17:24:57 +0200 Received: by HUJIVMS (HUyMail-V7b); Wed, 28 Feb 96 17:16:10 +0200 Date: Wed, 28 Feb 96 17:14 +0200 Message-id: <28020096171427@HUJIVMS> From: To: amber@cgl.ucsf.edu, anneal@chaco.com, c2-l@msi.com, CAChe@pacificu.edu, charmm-bbs@emperor.harvard.edu, chem-comp@mailbase.ac.uk, watoc@ic.ac.uk, chemistry@www.ccl.net, chem-mod@mailbase.ac.uk, dibug@comp.bioz.unibas.ch, hyperchem@hyper.com, isisforum-l@mdli.com, pmd@cumbnd.bioc.columbia.edu, quanta-l@msi.com, sybyl@extreme.chem.rpi.edu, anchodd@cc.utas.edu.au, mmodlist@chem.iupui.edu MIME-version: 1.0 Content-type: Text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: WATOC96 CALL FOR PAPERS The following is a short version of the "call for papers" brochure for WATOC '96. Those who wish to receive the brochure should write to watoc96@vms.huji.ac.il ASAP. However, the time is quite short and we suggest that you employ the home-page for the congress, as detailed below. The registration forms may be filled on the WATOC server- URL http://www.ch.ic.ac.uk/watoc/watoc_israel.html You may also print the appropriate forms from this text, fill them and mail to the Secretariat. FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7 - 12, 1996 DEADLINE FOR THE SUBMISSION OF ABSTRACTS: APRIL 15, 1996 ------------------------------------------------- PRELIMINARY TIMETABLE SUNDAY, JULY 7, 1996 Afternoon: Registration and distribution of Congress material General WATOC Meeting Evening: Informal Welcome Reception MONDAY, JULY 8, 1996 Morning: Opening Ceremony and Award of WATOC Prizes All day: Congress Sessions Evening: Poster Session TUESDAY, JULY 9, 1996 Morning and afternoon: Congress Sessions Late Afternoon and Evening: Tour of Jerusalem and Visit to the Israel Museum WEDNESDAY, JULY 10, 1996 Morning: Congress Sessions Afternoon: Tour of Jerusalem Evening: Poster Session THURSDAY, JULY 11, 1996 All day: Congress Sessions Evening: Banquet (optional) FRIDAY, JULY 12, 1995 Morning: Congress Sessions and Closing Ceremony Afternoon: Optional Post-Congress Tours ------------------------------------------------------------------------ CONGRESS TOPICS Research on all aspects of computational chemistry is appropriate for presentation at the Congress. The Program will consist of Plenary Lectures, Invited Talks, Oral Presentations and Poster Sessions (including an electronic Poster Session). Congress Sessions will be roughly divided according to the three main topics below: * DEVELOPMENT OF THEORETICAL METHODS: AB INITIO, SEMIEMPIRICAL, FORCE FIELDS, DENSITY FUNCTIONAL, PSEUDOPOTENTIALS, VALENCE-BOND, ELECTRON CORRELATION, PERTURBATION THEORY, ETC. * APPLICATIONS IN ORGANIC, INORGANIC, AND ORGANOMETALLIC CHEMISTRY: ELECTRONIC STRUCTURE, REACTION MECHANISMS, CATALYSIS, SOLVENT EFFECTS, PHYSICO-CHEMICAL MEASUREMENTS (NMR, IR, UV, ETC.), MOLECULAR PROPERTIES, FRONTIER ORBITALS, CONFORMATIONAL ANALYSIS, THERMODYNAMICS AND KINETICS, ETC. * BIOCHEMICAL/BIOMEDICINAL THEORY AND APPLICATIONS: PROTEIN STRUCTURE/FUNCTION, ENZYME ACTIVITY AND MECHANISMS, NUCLEIC ACIDS, MEMBRANES, RECEPTOR STRUCTURE/FUNCTION, PROTEIN- DNA INTERACTIONS, CARBOHYDRATES, MOLECULAR DYNAMICS, MONTE- CARLO, QUANTUM MECHANICAL/MOLECULAR MECHANICS CALCULATIONS, SOLVATION, DRUG DESIGN, ETC. PLENARY LECTURERS T. Blundell D. Cremer W. F. van Gunsteren K.N. Houk P. Kollman W. Kutzelnigg K. Morokuma J.A. Pople H. Schwarz S. Shaik W. Thiel F. Weinhold H. Weinstein INVITED SPEAKERS D. Avnir T. Bally M.V. Basilevsky M. Berman F. Bernardi J. Bertran J. Brickmann W.T. Borden C. Cohen T. Clark D.S. Dudis R. Elber G. Frenking J. Gauss J. Gerrat P.M.W. Gill R. Grev W.J. Hehre P.C. Hiberty S. Hoz A. Itai U. Kaldor M. Karni W. Koch D. Kost P. Lam R. Lavery G.H. Loew J.P. Malrieu K. Merz V. Minkin K. Muller S. Nagase E. Osawa A. Perczel A. Pross P. Pyykko L. Radom G. Richards H. Rzepa A. Sali J. Sauer H.F. Schaefer III H.B. Schlegel P.v.R. Schleyer B. Schoichet P. Schwerdtfeger G. Scuseria J. Skolnick R. Sustmann A. Warshel ------------------------------------------------------------- GENERAL INFORMATION An internet site for the Congress is at URL: http://www.ch.ic.ac.uk/watoc/watoc_israel.html. Please examine it regularly for updates. VENUE The Holiday Inn Crowne Plaza, Jerusalem 91130, Israel Tel: 972 2 6588888; Fax: 972 2 6514555. DATES Sunday, July 7 - Friday, July 12, 1996. LANGUAGE The official language of the Congress is English. REGISTRATION FEES until April 15, 1996 after April 16, 1996 Participant US$400 US$450 WATOC Member US$370 US$420 Student US$100 US$120 Accompanying Person US$150 US$150 Fees for PARTICIPANTS and STUDENTS include: participation in scientific sessions, Congress program and book of abstracts, invitations to the Congress tours and social events (excluding the Banquet on Thursday, July 11). Fees for ACCOMPANYING PERSONS include: two half-day tours and invitations to the Congress tours (two afternoons) and social events (excluding the Banquet on Thursday, July 11). You may register for the Congress using the enclosed form, or with the appropriate form on the WATOC Internet server. CANCELLATION POLICY Refund of registration fees will be made as follows: Airmail post-marked* before May 15, 1996 - full refund less US$40 (for handling expenses). Airmail post-marked* after May 15 until June 7 - 75% refund. 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OF SEATS [ ] A. Beth Shean, Nazareth, Tiberias, Saturday, July 6, 1996 ____________ [ ] B. Dead Sea and Masada, Sunday, July 7, 1996 ____________ [ ] C. Egypt Tour, July 3-7,1996 oSingle oDouble*____________ [ ] D. Galilee Tour,Fri-Sun, July 12-14, 1996 oSingle oDouble*____________ [ ] E. Jordan Tour,Sun-Tues, July 14-16, 1996 oSingle oDouble*____________ * I will share my accommodation with _______________________________ ARRIVAL TRANSFER : Arrival on _______________________ Airline/Flight _________________ at ____________ hours. [ ] Please arrange arrival transfer to Jerusalem Congress hotels at an additional cost of US$30.00 per person on a car sharing basis. HOTEL DEPOSIT : All requests for accommodation must be accompanied by a deposit of one night accommodation of your selected hotel per room. Please make cheque payable to Kenes Tours or charge deposit to credit card, as per below: [ ] Cheque enclosed [ ] Credit card __________________________________ Number _____________________________ Expiration Date________________ SIGNATURE __________________________ DATE ____________________ --------------------------------------------------------------------- ABSTRACTS INFORMATION FORM DEADLINE FOR THE RECEIPT OF ABSTRACTS: APRIL 15, 1996 Please state below the name, address and title of presenting author: FAMILY NAME___________________________________________________ FIRST NAME______________________________________________________ TITLE____________________________________________________________ ADDRESS_________________________________________________________ _________________________________________________________________ ________________________________________________________________ COUNTRY________________________ FAX____________________________ TELEPHONE NUMBER_______________________________________________ E-MAIL ADDRESS__________________________________________________ I wish to submit the enclosed abstract for [ ] oral [ ] oral and video [ ] poster presentation 1. Abstracts should be typed on plain white paper in a rectangle 17cm x 23cm. The entire abstract, including title, author(s), institution(s), country and acknowledgments must fit within the rectangle. 2. Abstracts will be printed exactly as submitted. Font size should be equal or larger than 10 pts. Abstracts should be typed on an electric typewriter or be of print quality out-put. A dot-matrix printout is not acceptable. 3. Capitalize and do NOT indent title. Title should be followed by author(s)' name(s) on a separate line and, on the following line - institution, city and country. First names or initials must precede last name. Leave one line between the title and the author's names. Underline the name of the presenting author. Begin body of the abstract on a new line and indent five spaces. 4. PLEASE DO NOT FOLD OR FAX YOUR ABSTRACTS 5. Abstracts should be sent with five (original and four copies) copies to: Secretariat WATOC '96, P.O. Box 50006, Tel Aviv 61500, Israel _______________________________________________________________ Prof. Amiram Goldblum Chairman of WATOC '96 Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email watoc96@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ From elewars@alchemy.chem.utoronto.ca Wed Feb 28 11:31:15 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.1/950822.1) id LAA23752; Wed, 28 Feb 1996 11:24:55 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA27107 for chemistry@www.ccl.net; Wed, 28 Feb 1996 11:24:52 -0500 (EST) Date: Wed, 28 Feb 1996 11:24:52 -0500 (EST) From: "E. Lewars" Message-Id: <199602281624.LAA27107@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: 2-BUTANONE KETO/ENOL TRANSITION STATE Re the query about finding the 2-butanone keto/enol TS: one possibility is to find the keto/enol TS for the _simplest_ keto/enol tautomerization, ethanal/ ethenol (acetaldehyde/ vinyl alcohol), then replace the appropriate H's by CH3 groups, and subject this new structure to a TS optimization. Errol Lewars === From R.L.W.M.Erens@chem.RUG.NL Wed Feb 28 11:34:51 1996 Received: from hearnvax.nic.surfnet.nl for R.L.W.M.Erens@chem.RUG.NL by www.ccl.net (8.7.1/950822.1) id KAA23071; Wed, 28 Feb 1996 10:52:30 -0500 (EST) Received: from mailhost.rug.nl by HEARNVAX.nic.SURFnet.nl (PMDF V4.2-12 #3330) id <01I1R598UPTC00SRTF@HEARNVAX.nic.SURFnet.nl>; Wed, 28 Feb 1996 16:48:49 +0100 (MET) Received: from rugch4.chem.rug.nl by mailhost.rug.nl with SMTP (PP); Wed, 28 Feb 1996 16:45:53 +0100 Received: from 129.125.25.156 by rugch4.chem.rug.nl (KAA29203); Wed, 28 Feb 1996 10:45:34 -0500 Date: Wed, 28 Feb 1996 16:45:14 +0100 From: "R. L. W. M. Erens" Subject: origin of names Z-matrix and Hessian To: chemistry@www.ccl.net Message-id: <3134788A.4707@chem.rug.nl> X-Envelope-to: chemistry@www.ccl.net MIME-version: 1.0 X-Mailer: Mozilla 2.0 (Macintosh; I; 68K) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Dear CCL'ers Sorry if this question and its answer are already in the archives, but the infomeister server seems to busy to allow me to search them. I'm just curious about the origin of the names Hessian matrix and Z-matrix (the latter one probably has German roots?). Can someone tell me more about them? Thanks in advance -- drs. Roger L. W. M. Erens Laboratorium voor Chemische Fysika Nijenborgh 4 9747 AG Groningen The Netherlands tel. +31 50 363 43 77 fax. +31 50 363 44 41 e-mail erens@chem.rug.nl WWW URL http://theochem.chem.rug.nl/~erens/ From owner-chemistry@ccl.net Fri Feb 23 15:00:12 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id NAA13116; Fri, 23 Feb 1996 13:51:01 -0500 (EST) Received: from relay5.UU.NET for gaussian.com!moses@lorentzian.com by bedrock.ccl.net (8.7.1/950822.1) id NAA03617; Fri, 23 Feb 1996 13:50:54 -0500 (EST) Received: from uucp4.UU.NET by relay5.UU.NET with SMTP id QQaeet06126; Fri, 23 Feb 1996 13:50:48 -0500 (EST) Message-Id: Received: from m10.UUCP by uucp4.UU.NET with UUCP/RMAIL ; Fri, 23 Feb 1996 13:50:50 -0500 Received: by m10.lorentzian.com; Fri, 23 Feb 1996 13:47:47 -0500 Received: by mousse.gaussian.com; Fri, 23 Feb 1996 12:12:29 -0500 From: gaussian.com!moses@lorentzian.com (David Moses) Subject: G94 for three new platforms To: chemistry@ccl.net Date: Fri, 23 Feb 1996 12:12:29 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Colleague: Gaussian, Inc is pleased to announce the availability of Gaussian 94 for Linux and FreeBSD operating systems and Hitachi S3600 and S3800 machines. o The Linux version has been tested under Yggdrasil Plug and Play Linux, Fall 94 Version, which uses kernel 1.3.20, f2c version 19940329, gcc version 2.5.8 (a.out) and libc version 4.5.26. o The FreeBSD version of Gaussian 94 has been tested and runs under FreeBSD version 2.1.0. o The Hitachi version has been tested under HI-OSF/1-MJ version 04-02/A, with Fort77/HAP V03-03 and C version 3.2.A. Please note that both the Linux and FreeBSD versions will be distributed under a site-wide source license, the same as the other workstation versions of Gaussian 94. Along with these new platform implementations, Gaussian 94 Revision D.1 now includes semi-direct CASSCF frequencies (N. Yamamoto, T. Vreven , M.A. Robb, M. J. Frisch, H. B. Schlegel, Chem. Phys. Lett. 1996, in press). With this announcement, we now distribute Gaussian 94 for the following computer platforms and operating systems: Gaussian 94 ----------- Convex C-Series (ConvexOS) and SPP (SPP-UX) Cray C90, YMP, XMP and J90 (UniCOS) DEC Alpha AXP (OSF1 and OpenVMS) Fujitsu VP, VPX, VPP500 and M Series (UXP/M) Hitachi S3600 and S3800 (HI-OSF/1-MJ) HP-700 (HP-UX) IBM RS/6000 (AIX) Intel 486 and Pentium Processors (FreeBSD and Linux) NEC SX-3 and SX-4 (SuperUX) Silicon Graphics R4000 and R8000 (IRIX) Sun (Solaris and SunOS) Gaussian 94W (executable-only) ------------------------------ Intel 486 and Pentium Processors (Windows 3.1 and Windows 95) We remind users that we maintain a mailing list for those interested in subscribing to our free newsletter, Gaussian NEWS. The newsletter discusses new implementations, updates, and future developments of the Gaussian system of programs. It also informs subscribers about upcoming user meetings and workshops, and contains features such as user profiles and technical notes. To subscribe to Gaussian NEWS, please e-mail your full postal address to info@gaussian.com. For additional information regarding the Gaussian system of programs, please to contact us at the address, telephone numbers (voice or facsimile), or electronic mail given below. *------------------------*------------------------*-----------------------* | David J. Moses, Ph.D. | Carnegie Office Park | info@gaussian.com | | Vice President, C.O.O. | Building Six | 412-279-6700 (Voice) | | Gaussian, Inc. | Pittsburgh, PA 15106 | 412-279-2118 (FAX) | *------------------------*------------------------*-----------------------* This notice is sent without warranty of any kind, expressed or implied. Gaussian is a registered trademark of Gaussian, Inc. All other trademarks are the property of their respective holders. Specifications and availability subject to change without notice. From juanca@daphne.qf.ub.es Wed Feb 28 14:10:45 1996 Received: from daphne.qf.ub.es for juanca@daphne.qf.ub.es by www.ccl.net (8.7.1/950822.1) id NAA26103; Wed, 28 Feb 1996 13:57:45 -0500 (EST) Received: from malva.qf.ub.es by daphne.qf.ub.es with SMTP (1.37.109.4/16.2) id AA11231; Wed, 28 Feb 96 19:54:59 +0100 X-Mailer: InterCon TCP/Connect II 2.2.1 Mime-Version: 1.0 Message-Id: <9602281957.AA44300@malva.qf.ub.es> Date: Wed, 28 Feb 1996 19:57:44 +0100 From: "Juan Carlos Paniagua" To: chemistry@www.ccl.net Cc: juanca@daphne.qf.ub.es Subject: WYSIWYG LaTeX for Mac? Content-Type: Multipart/Mixed;boundary=part_AD5A6437001AE7CE00000001 --part_AD5A6437001AE7CE00000001 Content-Type: Text/Plain; charset=US-ASCII Content-Disposition: Inline Dear netters: Does anybody know any WYSIWYG text editor for the Mac that produces L aTeX code (something like wordperfect for the mac, that allows viewing the codes in a separate window while you are writing)? Expressionist generates LaTeX code, but it is not practical as a text editor. Thanks in advance. --part_AD5A6437001AE7CE00000001 Content-Type: Text/Plain; charset=US-ASCII Content-Disposition: Inline Juan Carlos Paniagua Departament de Quimica Fisica - Universitat de Barcelona Marti i Franques 1, E-08028 Barcelona (Spain) Tel.: (343) 402 1238 E-Mail: juanca@daphne.qf.ub.es --part_AD5A6437001AE7CE00000001--