From owner-chemistry@ccl.net Mon Jul 17 02:10:06 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id CAA16412; Mon, 17 Jul 1995 02:03:31 -0400 From: Received: from rzurs10.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA15039; Mon, 17 Jul 95 08:03:30 +0200 Received: by rzurs10.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA44810; Mon, 17 Jul 1995 08:03:29 +0200 Message-Id: <9507170603.AA44810@rzurs10.unizh.ch> Subject: Rotation rates: confirmation &/or comments To: chemistry@ccl.net Date: Mon, 17 Jul 1995 08:03:29 +0200 (MEST) X-Mailer: ELM [version 2.4 PL24 PGP2] Content-Type: text Content-Length: 2261 Dear Colleagues; For some work in which I find myself currently engaged, I am interested in estimating the rate of rotation about the C-C. bond of n-alkyl radicals of the type H H | | R-C-C. | | H H According to Krusic et al. [Electron spin resonance studies of coformations and hindered internal rotation in transient free radicals, J. Phys. Chem. 75: 3438- 3453 (1971)], n-alkyl radicals of the type RCH2-CH2. have C-C. rotational bar- riers of ca. 3.1 kcal/mol. If the corresponding value of the Arrhenius pre- exponential factor A is 10^12.5 [Chen et al., Conformations and rotation bar- riers in allylcarbinyl radicals by electron spin, JACS 95: 7036-7043 (1973)], then is it proper to estimate the rat of rotation using the equation k(rot) = A exp (-Ea/RT) where A = 10^12.5 and Ea = 3.1 kcal/mol? When I make the approriate substitu- tions and assume that T = 37oC, I get k(rot) = 2 x 10^10/sec, i.e., the C-C. bond makes 2 x 10^10 360o rotations per second. Does this make sense? Any confirmations, comments, or criticisms are most welcome. A related question: if we assume that the above value of k(rot) was cal- culated correctly, then k(rot) = 2 x 10^10/sec would represent an _average_ value for the rotation rate constant. However, I would expect that under "real" conditions there would be a distribution of rotation rates for a large ensemble of molecules all at the same "average" temperature (e.g., 37oC), i.e., some would be rotating faster andother rotating slower. From the above information is there a way of calculating the distribution of k(rot) values for a large ensemble of molecules? Again, all comments, criticisms, and advice are enthusiastically encour- aged. Of course, relevant literature references are always welcome. Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Inst. f. orale Mikrobiol. u. allg. Immunol. Zent. f. Zahn-, Mund- u. Kieferheilkd. der Univ. ZH Plattenstr. 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From owner-chemistry@ccl.net Mon Jul 17 04:40:07 1995 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.10/930601.1506) id EAA17884; Mon, 17 Jul 1995 04:39:38 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA00295 (5.67b/IDA-1.5 for ); Mon, 17 Jul 1995 10:37:51 +0200 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA01444; Mon, 17 Jul 1995 10:38:32 +0200 Date: Mon, 17 Jul 1995 10:38:32 +0200 (MET DST) From: Patrick Bultinck To: "comp. chem. list" Subject: Machine specs for QC Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL-readers, We have a small budget for a new workstation that will be used for QC calculations, and will have a 1 person load. Our budget is about 30,000 $, and I need some advice. What do you consider most important specs for QC, SpecInt values Specfp XMark 93 Some Mflops CPU speed (in MHz) memory ... I have nice offerings (thusfar) by two three-letter hardware producers. The one machine has all values larger than the first one, but the first one claims from experience that allthough the values are smaller, their machines are equally fast. In short we are already interested in an IBM RS6k/3AT and a DECAlpha 250 4/266... (still waiting for other offers) We already have IBM locally. Any ideas ? (allthough I check CCL every day, please only replies to my e-address, since I would not want to start a commericial better/worse game on CCL, if interested summaries will be sent to people who asked for one) Patrick From owner-chemistry@ccl.net Mon Jul 17 09:55:13 1995 Received: from delta for heelisp@delta.newi.ac.uk by www.ccl.net (8.6.10/930601.1506) id JAA21489; Mon, 17 Jul 1995 09:40:29 -0400 From: Date: Mon, 17 Jul 1995 14:39:54 +0100 Message-Id: <95071714395454@delta.newi.ac.uk> To: CHEMISTRY@ccl.net Subject: powermac X-VMS-To: SMTP%"CHEMISTRY@ccl.net" Dear all Anyone know of a Powermac version of mopac? Any other programmes for powermac would also be interesting. Paul Heelis Heelisp@newi.ac.uk From owner-chemistry@ccl.net Mon Jul 17 10:40:16 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id KAA22866; Mon, 17 Jul 1995 10:31:07 -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 KAA14495; Mon, 17 Jul 1995 10:21:03 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:matt@synthesis.chem.arizona.edu id AA20323; Mon, 17 Jul 95 10:36:22 -0400 Date: Mon, 17 Jul 95 10:36:22 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9507171436.AA20323@hyper.hyper.com> To: Matt Stahl Subject: Re: CCL:validity of constrained calcs. Cc: chemistry@ccl.net > Date: Thu, 13 Jul 1995 13:24:12 -0700 (MST) > From: Matt Stahl > Subject: CCL:validity of constrained calcs. > > I am working on a project which involves parameterizing molecular > mechanics torsion potentials. We used gaussian to generate energy vs. > torsion data by performing constrained optimizations. One torsion angle was > held constant while the rest of the coordinates in the molecule were > optimized. Someone recently made the comment that constrained optimizations > with gaussian are not appropriate for such a study because the > unconstrained coordinates do not fully optimize. This suggestion seems > odd because the literature seems to be repleat with examples of isolating > the energetics of a molecular motions (distances, angles, and torsions) > through constrained optimization. How far off the mark am i in thinking > that constrained opts. are appropriate for this type of work. If you add a constraint -- say, a torsion angle -- then none of those atoms have their normal freedom to move; they and their attachments won't be fully optimized. Through non-bonding interactions and propagated bonding interactions, everything else will be slightly distorted as well. If this is what you're talking about, it's a problem inherent in the procedure. In my opinion, it is reasonable to use these results as long as one keeps that problem in mind; in general I think that the structural distortions are not serious. In principle, I suppose it would be possible to get the same results in other ways. Most of my work has involved incrementing a constrained torsion angle to get the barrier to rotation of part of a system with respect to the rest. Instead of doing that, I imagine that one could set up a molecular-dynamics scheme where part of the system was stationary and the rest was started with initial velocities applied to the atoms corresponding to the desired rotation. For sufficiently high velocities, the barrier would be overcome. It would be a matter of repeating the calculations several times with different starting velocities to find out how much "rotational energy" would be necessary to overcome the barrier. I'm not sure how effective such calculations would be compared to the usual procedures. Joel polowin@hyper.com The alternative method would be to perform an IRC (internal reaction > coordinate) calculation to characterize the path between the two minima of > interest, but as i understand it IRC calculations are dependant on Linear > Synchronous Transit calculations which ESTIMATE the transition state. Can > one perform an IRC from a calculated transition state (opt=ts)? If not, how > much more "valid" is an IRC calculation than constrained optimization if at > any point the IRC has to "guess" the path? > > thanks, > matt > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Mr. Matthew Stahl | > Department of Chemistry | I'd rather be right half of the > University of Arizona | time than half right all the > Tucson, AZ 85721 | time. > matt@synthesis.chem.arizona.edu | -Malcom S. Forbes > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: matt@synthesis.chem.arizona.edu > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search > http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV > From owner-chemistry@ccl.net Mon Jul 17 11:10:15 1995 Received: from urvax.urich.edu for abrash@urvax.urich.edu by www.ccl.net (8.6.10/930601.1506) id LAA23815; Mon, 17 Jul 1995 11:08:48 -0400 From: Received: from chm155 (chm155.urich.edu) by urvax.urich.edu (PMDF V4.3-13 #7506) id <01HSZ3IEV0UO002A6B@urvax.urich.edu>; Mon, 17 Jul 1995 11:08:37 -0400 (EDT) Date: Mon, 17 Jul 1995 11:08:37 -0400 (EDT) Date-warning: Date header was inserted by urvax.urich.edu Subject: CCL:HOHO X-Sender: abrash@urvax.urich.edu To: CHEMISTRY@ccl.net, heelisp@delta.newi.ac.uk Message-id: <01HSZ3IEWMQA002A6B@urvax.urich.edu> MIME-version: 1.0 X-Mailer: Windows Eudora Version 1.4.4 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Netters, I need to know if anyone knows anything about the thermochemistry or excited states of HOHO, a structural isomer of hydrogen peroxide. In addition does anyone know anything about the transition state for the reaction O + H2O yld 2OH. I would be interested in this for ground and excited states of O. References would be appreciated! Thanks much! Sam Abrash Abrash@URVAX.URICH.EDU From owner-chemistry@ccl.net Mon Jul 17 13:25:15 1995 Received: from maroon.tc.umn.edu for cramer@maroon.tc.umn.edu by www.ccl.net (8.6.10/930601.1506) id NAA27018; Mon, 17 Jul 1995 13:12:47 -0400 From: Received: by maroon.tc.umn.edu; Mon, 17 Jul 95 12:10:02 -0500 Message-Id: <300a996a13d2002@maroon.tc.umn.edu> Subject: Help with plot file (fwd) To: chemistry@ccl.net Date: Mon, 17 Jul 1995 12:10:01 -0500 (CDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1452 For CCL list-- A colleague poses the following question that some members of this list may be able to answer: > > I have some Fortran code we wrote that uses zeta plot library calls. > Zeta plotting was very similar to Calcomp plotting routines. They were > used heavily in the 60's and part of the 70's, then seem to have been > superceded by better packages, but many programs still use them. Our > computer service here has a package that translates Zeta/Calcomp files > (*.PLT) to postscript, but it is part of a huge program the manages > queues and other things and they are not eager to let me have it for > export to users off site who use our data analysis software. > > So I am looking for a program to translate zeta plot files to postscript > or any other standard format plot file. Even a description of zeta plot > format would be an advance. Have you run across any such things? > Given how common such output was 20 years ago, I imagine lots of > computer service folks have had to write such things, and many schools > might have them, perhaps in freeware form. > If others express interest, I will be happy to compile any useful answers for the CCL archives. CJC -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 cramer@maroon.tc.umn.edu http://dionysus.chem.umn.edu/ From owner-chemistry@ccl.net Mon Jul 17 13:28:57 1995 Received: from interlock.lubrizol.com for kfw@lubrizol.com by www.ccl.net (8.6.10/930601.1506) id NAA27117; Mon, 17 Jul 1995 13:20:28 -0400 Received: by interlock.lubrizol.com id AA08740 (InterLock SMTP Gateway 3.0 for CHEMISTRY@ccl.net); Mon, 17 Jul 1995 13:20:26 -0400 Message-Id: <199507171720.AA08740@interlock.lubrizol.com> Received: by interlock.lubrizol.com (Protected-side Proxy Mail Agent-1); Mon, 17 Jul 1995 13:20:26 -0400 Date: Mon, 17 Jul 1995 13:23:58 -0400 X-Sender: kfw@wkux06.lubrizol.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: kfw@lubrizol.com (Kurt F. Wollenberg) Subject: Re: nmr software > > >********************************************************************* > >iX-Sender: adam@cherwell.com >X-Mailer: Windows Eudora Version 1.4.4 >Date: Fri, 14 Jul 1995 17:40:41 +0100 >To: CHEMISTRY%ccl.net@interlockp.lubrizol.com >From: adam%cherwell.com@interlockp.lubrizol.com (Adam Hodgkin) >Subject: CCL:Beta-testers wanted for Windows NMR program >Sender: Computational Chemistry List > >Errors-To: ccl%ccl.net@interlockp.lubrizol.com >Precedence: bulk >Status: R > > >gNMr is a simulation program aimed at chemists who use NMR analysis and wish >to obtain immediate results on their desktop. Structures can be imported >from many drawing programs, real data can be imported from various file >formats and a range of analysis tools are available. The Mac program was >beta-tested by members of the CCL and is now published by Cherwell and is >also being distributed by SoftShell. > >Information and demo disks for the Mac version are now available from >csp@cherwell.com. > >We are looking for no more than 10 beta-testers for the Windows version. Our >ideal beta-tester will work thoroughly with the program within 3 weeks and >will send us a report itemising any bugs or deficiencies in the program with >comments on the manual. If you are interested and will be able to test the >program during early August, please send us an e-mail message with your full >postal address and mention the facilities available to you (eg whether you >will be able to test conversions from any experimental file formats - giving >systems). > >We are on a tight schedule and will not be able to consider applications >received after July 20. If we are unable to include you in the beta-test >program we will be happy to send you a demo disk in a few months when the >program is released. > >Thanks for your co-operation > >--- --- > Adam Hodgkin | e-mail: adam@cherwell.com > Managing Director | Phone: +44 (0)1865 784800 > Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 >--- --- I would be interested in taking a look at the program. Could I get a demo copy when it becomes available. Best Regards, Kurt Wollenberg Kurt Wollenberg Research Chemist NMR Spectroscopy Lubrizol Corporation e-mail:kfw@lubrizol.com ph#:(216)943-1200 ext2026 fax:(216)943-9022 From owner-chemistry@ccl.net Mon Jul 17 13:40:14 1995 Received: from helix.nih.gov for gmercier@helix.nih.gov by www.ccl.net (8.6.10/930601.1506) id NAA27338; Mon, 17 Jul 1995 13:36:44 -0400 Received: from [128.231.66.71] by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA06591; Mon, 17 Jul 95 13:36:40 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 17 Jul 1995 13:43:25 -0500 To: chemistry@ccl.net From: gmercier@helix.nih.gov (Gustavo A. Mercier, Jr.) Subject: Molecular Modeling Packages Users Experience? Hi! We are in the process of acquiring a Molecular Modeling Package, such as Quanta, etc. It would be useful to hear from other users experiences. We are particularly interested in doing Brownian Dynamic Simulations of dendrimers tagged with transition metals or lathanides. We recognize that the available systems are rather poor in handling metals, but we are more concerned with structure building (including use of symmetry to expedite model building), interface to quantum mechanical packages (especially those with DFT implementations), and display of molecular properties and trajectories. We would be interested in comments from users of Insight/Discover, Quanta, Sybyl, Cerius2, and any others. I will summarize for the net! Thanks! Gustavo Mercier, Jr M.D.-Ph.D. NIH - LDRR OD OIR LDRR Building 10 Room B1N256 10 Center Dr MSC 1074 Bethesda, Maryland 20892-1074 phone: 301-402-3586, 301-496-1981 fax: 301-402-3216 e-mail: gmercier@helix.nih.gov From owner-chemistry@ccl.net Mon Jul 17 14:55:18 1995 Received: from pnl.gov for d3e129@cagle.pnl.gov by www.ccl.net (8.6.10/930601.1506) id OAA29035; Mon, 17 Jul 1995 14:53:38 -0400 Received: from cagle.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HSZ52VUJA88Y74CU@pnl.gov>; Mon, 17 Jul 1995 11:53:22 -0700 (PDT) Received: by cagle.pnl.gov (4.1/SMI-4.1) id AA13788; Mon, 17 Jul 95 11:53:13 PDT Date: Mon, 17 Jul 1995 11:53:13 -0700 (PDT) From: d3e129@cagle.pnl.gov (Ricky A. Kendall) Subject: workshop To: chemistry@ccl.net Message-id: <9507171853.AA13788@cagle.pnl.gov> Content-transfer-encoding: 7BIT High Performance Computational Chemistry Workshop *************************** Final Announcement ****************************** August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Pacific Northwest Laboratory, The National Institutes of Health, and the National Energy Research Supercomputer Center are sponsoring a High Performance Computational Chemistry Workshop in early August 1995. The workshop will be a forum for computational chemistry researchers to present and discuss their current research efforts, algorithms and scientific applications that target high performance parallel supercomputers. The goals of the workshop are to present state-of-the-art developments and applications on parallel supercomputers and to stimulate research efforts and funding in this area. Each of the workshop sessions will comprise invited and contributed talks. Session topics include: HF, DFT, ab initio correlated methods, numerical methods, MD, etc. Speakers that have accepted this invitation include, Prof. E. Clementi, Prof. W. Goddard, Prof. R. Kalia, and Dr. M. F. Guest. A more detailed speaker list will be provided prior to the meeting. URL: http://www.emsl.pnl.gov:2080/docs/tms/workshop_95/workshop.html Confirmed Speakers: T. Arias, MIT (tentative) P. Bagus, National Science Foundation J. Carpenter, Cray Research Inc. M. Causa, University of Torino E. Clementi, University of Strasbourg, France R. Friesner, Columbia J. Gao, SUNY, Buffalo W. A. Goddard, California Institute of Technology M. F. Guest, EPSRC, Daresbury Laboratory, England M. Head-Gordon, University of California, Berkeley B. Johnson, Q-Chem, Inc. R. Kalia, Lousiana State University T. Kitchens, MICS, Department of Energy P. Kollman, University of California, San Francisco H. P. Luthi, ETH, Zurich L. Mitas, NCSA J. Nichols, Pacific Northwest Laboratory I. Nielsen, Sandia National Laboratory, California R. Pastor, NIH C. Post, Purdue University W. Reinhardt, (tentative) J. Rice, IBM Almaden B. Roux, University of Montreal D. Salahub, University of Montreal R. Shepard, Arnonne National Laboratory (tentative) A. St. Amant, University of Ottawa M A. Thompson, Pacific Northwest Laboratory T. Truong, University of Utah S. Wierschke Department of Defense (tentative) M. Wrinn, Biosym Inc, Sponsors: Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, Washington Laboratory of Structural Biology Division of Computer Research and Technology (DCRT) National Institutes of Health Bethesda, Maryland National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, California Contact Persons: Dr. Ricky A. Kendall MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2602 Email: ra_kendall@pnl.gov Dr. Robert J. Harrison MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2037 Email: rj_harrison@pnl.gov Dr. Jeffrey A. Nichols MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4569 Email: ja_nichols@pnl.gov Dr. Bernard R. Brooks NIH/DCRT, LSB Bldg. 12A, Rm 2007 9000 Rockville Pike Bethesda, MD 20892 email: brbrooks@helix.nih.gov Ms. Tammy S. Welcome L-561 National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, CA 94550 Email: tsw@nersc.gov Conference Administrator: Rebecca R. Wattenburger MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov Organizing Committee: Advisory Committee: Bernard R. Brooks, NIH Thom H. Dunning, Jr. Robert A. Eades, PNL Ray A. Bair Robert J. Harrison, PNL David A. Dixon Ricky A. Kendall, PNL Michel Dupuis Jeffrey A. Nichols, PNL Bruce C. Garrett C. William McCurdy, NERSC Martyn F. Guest Rebecca R. Wattenburger, PNL -------------------------------------------------------------------------------- HPCC Workshop Registration Form & Payment Due by July 15, 1995 Please print or type: Full Name: _____________________ __________ ___________________ First Middle Last Business Address:_______________________________________________________________ ________________________________________________________________________________ City:___________________________________ State:______________ Zip:_____________ Country:________________________________ Daytime Phone: ( )_________________ FAX: ( )___________________________ Email Address:__________________________________________________________________ REGISTRATION FEE: $100.00 (Please make checks payable to PNL) After July 15 and space available: $200.00 Making Presentation: (Yes/No) _________ Title of Poster Presentation:___________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Arrival Date: _________________ Departure Date: _________________ By July 15 please complete this form and mail, email, or Fax to: HPCC Workshop R. R. Wattenburger Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory PO Box 999 MSIN K1-96 Richland, WA 99352-0999 Fax: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov Abstracts: Camera Ready Abstracts are due July 7th, 1995 at the above address. The abstracts should be one or two pages that clearly describe the presentation and the presenting author's name should be underlined. ----------------------------------------------------------------------------------------- Hotel Reservation Form: Due by July 15, 1995 High Performance Computational Chemistry Workshop August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Phone: (510) 463-8000 Fax: (510) 463-3801 Room reservations must be made directly with the Tutorial Hotel. The Hotel is approximately 7 miles from LLNL. Please submit this form when making your room reservations. To receive the special rate of $74.52 (including local taxes) reservations must be made by July 15, 1995. Reservations made after this date will be based upon availability only. This rate includes complimentary guest parking and access to the Health Club. The rate is for single or double occupancy. Shuttle service from airport to hotel is available for a fee by calling San Ramon Valley Airporter Express at (510) 484-4044 OR Executive Class Transportation at (510) 866-6611. Check in time is 3:00PM Check out is 12:00 Noon Reservations must be accompanied by a check for one nights deposit or credit card number. Type of card: Visa ______ MC ______ Am Ex ______ Exp Date: ____________________ Number: ___________________________________________ Name on card: ________________________________________ Arrival Date: ________________________________________ Departure Date: ________________________________________ Special Requirements: __________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Smoking: __________ Non: __________ Other:__________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ From owner-chemistry@ccl.net Mon Jul 17 15:40:18 1995 Received: from email.unc.edu for shubin@email.unc.edu by www.ccl.net (8.6.10/930601.1506) id PAA00255; Mon, 17 Jul 1995 15:28:59 -0400 Received: by email.unc.edu (AIX 3.2/UCB 5.64/4.03) id AA143095; Mon, 17 Jul 1995 15:28:48 -0400 Date: Mon, 17 Jul 1995 15:28:48 -0400 (EDT) From: Shubin Liu X-Sender: shubin@isisa.oit.unc.edu To: chemistry@ccl.net Subject: CCL: where to ftp Bader's program Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All: I need to compute the density, its gradient and Laplacian of a few molecules lately. I was told that the program by Professor Bader in McMaster University does the job. And it is said that it is for free and available at some ftp address. Can somebody let me know where I can get one? Thanks a lot! Shubin ............................................................................. Shubin Liu Department of Chemistry Email: shubin@email.unc.edu University of North Carolina sliu@mulliken.chem.unc.edu Chapel Hill, NC 27599-3290 Tel : (919) 962-0150(O) USA (919) 914-6923(H) ............................................................................. From owner-chemistry@ccl.net Mon Jul 17 18:55:18 1995 Received: from servidor.dgsca.unam.mx for ioan@servidor.unam.mx by www.ccl.net (8.6.10/930601.1506) id SAA04991; Mon, 17 Jul 1995 18:44:11 -0400 Received: by servidor.dgsca.unam.mx (5.0/SMI-SVR4) id AA05284; Mon, 17 Jul 1995 16:45:16 +0600 Date: Mon, 17 Jul 1995 16:45:16 -0600 (CST) From: Silaghi Dumitrescu Ioan-IQ X-Sender: ioan@servidor To: chemistry@ccl.net Subject: coordinates of C70 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 296 Dear netcoleaugues, I am looking for the coordinates or Z-matrices for C70. These are not in the /pub/chemistry/data/fullerenes folder. Can somebody help me? Ioan Silaghi-Dumitrescu Universidad Nacional Autonoma de Mexico Insituto de Quimica 04510 Mexico D.F. e-mail: ioan@servidor.unam.mx From owner-chemistry@ccl.net Mon Jul 17 20:40:21 1995 Received: from pnl.gov for d3g359@rahman.pnl.gov by www.ccl.net (8.6.10/930601.1506) id UAA05779; Mon, 17 Jul 1995 20:40:03 -0400 Received: from carbon.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HSZH6OC3KW8WWDD7@pnl.gov>; Mon, 17 Jul 1995 17:40:01 -0700 (PDT) Received: from rahman.pnl.gov by carbon.pnl.gov (4.1/SMI-4.0) id AA13973; Mon, 17 Jul 95 17:39:56 PDT Received: by rahman.pnl.gov (931110.SGI/920502.SGI) for @carbon.pnl.gov:CHEMISTRY@ccl.net id AA20612; Mon, 17 Jul 95 17:39:54 -0700 Date: Mon, 17 Jul 1995 17:39:54 -0700 From: d3g359@rahman.pnl.gov (John Nicholas) Subject: point charges in g92/g94 To: CHEMISTRY@ccl.net Message-id: <9507180039.AA20612@rahman.pnl.gov> Content-transfer-encoding: 7BIT Everyone, we would like to do an optimization of a molecule in a field of point charges using g92/g94. So far our attempts have failed. Is this possible, and if so, would someone please send an example input deck? Thanks John ------------------------------------------------------------------------------ John Nicholas Office: (509) 375-6559 Senior Research Scientist FAX: (509) 375-6631 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Mailstop K1-96 Richland, WA 99352 ------------------------------------------------------------------------------