From Geoffrey@averell.umh.ac.be Mon Mar 17 04:29:55 1997 Received: from averell.umh.ac.be for Geoffrey@averell.umh.ac.be by www.ccl.net (8.8.3/950822.1) id EAA11364; Mon, 17 Mar 1997 04:11:09 -0500 (EST) From: Received: by averell.umh.ac.be (AIX 3.2/UCB 5.64/4.03) id AA27897; Mon, 17 Mar 1997 10:03:49 +0100 Message-Id: <9703170903.AA27897@averell.umh.ac.be> Subject: time limiting keyword on g94 ? To: chemistry@www.ccl.net (CCL Computational Chemistry List) Date: Mon, 17 Mar 1997 10:03:49 +0100 (NFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Dear members of the Ccl, I would like to know if there is an option in g94 to limit the cpu time of a calculation? I know that it exits for the cray version , but does it exist for the IBM one ? Best Regards, Geoffrey ********************************************************************************** * Geoffrey * Service de Chimie des Materiaux Nouveaux * * Pourtois, PhD student - Assistant * Center for Research in * * e-mail : Geoffrey@averell.umh.ac.be * Molecular Electronics and Photonics * * tel : +32 65 37 3363 * University of Mons-Hainaut 7000 Mons * * fax : +32 65 37 3366 * Belgium * * +32 65 37 3054 * * * http://morris.umh.ac.be/ * * ********************************************************************************** From acp37@rs1.rrz.Uni-Koeln.DE Mon Mar 17 05:29:54 1997 Received: from rs3.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by www.ccl.net (8.8.3/950822.1) id EAA11497; Mon, 17 Mar 1997 04:42:38 -0500 (EST) Received: (from acp37@localhost) by rs3.rrz.Uni-Koeln.DE (8.8.5/8.8.4) id KAA96755; Mon, 17 Mar 1997 10:42:36 +0100 Date: Mon, 17 Mar 1997 10:42:36 +0100 (MET) From: Thorsten Koch To: CCL Subject: Summary: Aromaticity Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: QUOTED-PRINTABLE Dear CCL'ers! A week or so ago I asked a question about any recent references on what=20 aromaticity actually is, how it can be defined and measured.=20 I received more than 20 replys. Thanks to all who responded! And here are the results: Y vs. Cyclic Delocalization in Small Ring Dications and Dianions: The Dominance of Charge Repulsion over H=FCckel Aromaticity. Timothy Clark, Dieter Wilhelm, and Paul von Ragu=E9 Schleyer. Tetrahedron Letters 1982, 23= , 3547-3550. 377.=20 In-Plane Aromaticity and Trishomoaromaticity: A Computational Evaluation. Alan B. McEwen and Paul von Ragu=E9 Schleyer. J. Org. Chem. 1986, 51, 4357-4368. S.Shaik, P.C. Hiberty, J.-M. Lefour and G. Ohanessian, JACS, 109, 363 (1987).=20 "What is Aromaticity?" by P. v R. Schleyer and H. J. Jiao, Pure and Applied Chemistry, vol 68, nr 2, pp 209-218 (1996).=20 "What is Aromaticity?" Lloyd, D. J. Chem. Inf. Comput. Sci. 1996 36 442.=20 V.I. Minkin, M.N. Glukhovtsev, B.Y. Simkin, Aromaticity and Antiaromaticity, John Wiley & Sons, Inc., 1994.=20 (this was probably the most often mentioned reference) P.J. Garratt, Aromaticitym, John Wiley & Sons, Inc., 1986.=20 J. Chem. Educ., 74 (1997) 132.=20 "The Electronic Structure of Cyclooctatetraene and the Modern Valence-Bond Understanding of Antiaromaticity" by P. B. Karadakov, J Garratt, D. L. Cooper and M. Raimondi, J. Phys. Chem., 1995, 99, 10186-10195.=20 J Phys Chem A, 1997, 101, 1409-1413 Zhou, Parr JACS 111 (1989) 7371-7379 S.A. Vazquez, J.S. Andrews, C.W. Murray, R.D. Amos and N.C. Handy, J. Chem. Soc. Perkin Trans. 2 (1992) 889.=20 T.J. Lee, J.E. Rice, R.B. Remington and H.F. Schaefer, Chem. Phys. Lett., 150 (1988) 63, and previous papers.=20 JACS 1996, 118, 2093=20 Organometallics, 1996, 15, 1755 THEOCHEM, 358(1) 55 (1995)=20 J. Chem. Soc. Perkin II, 1994, 407 Schleyer et al...=20 Localized Molecular Orbitals of Acyclic Polyenes as a Basis for a New Approach to Resonance Energies, A. Moyano and J. C. Paniagua, J. Org.=20 Chem. 51, 2250-2257 (1986). A Simple Approach for the Evaluation od Local Aromaticities, A. Moyano and J. C. Paniagua, J. Org. Chem. 56, 1858-1866 (1991).=20 Distortive properties of sigma- and pi-electrons and aromaticity: a semiempirical localized molecular orbital approach, A. Moyano and J. C. Paniagua, J. Mol. Struc. (Theochem) 369, 39-52 (1996).=20 Schleyer et al. Angew. Chem. Int. Ed. Engl. 1995, 34, 337. =20 Jiao et al, J. Org. Chem. 1996, 61, 2826-2828. =20 Subramanian et al Angew. Chem.Int. Ed. Engl. 1996, 35, 2638-2641. =20 Jiao et al, Angew. Chem. Int. Ed.Engl. 1996, 35, 2383 - 2386. =20 Jiao et al, J. Phys. Chem. 1996, 100,12299-12304. =20 Schleyer et al, J. Am. Chem. Soc. 1996, 118, 6317-6318 Jiao, J. Am. Chem. Soc. 1995, 117, 11529-11535 and the references cited Bond separation E's as an arom. measure: Chestnut, J Comp Chem, 16 (1995) 1227 Arom of an annulene: Mitchell and Iyer, JACS, 118 (1996) 722 Olefinic vs. arom. character: Sulzbach et al, JACS, 118 (1996) 3519 A simple test for aromaticity: Schleyer et al, JACS, 118 (1996) 3519 Arom of H clusters: J Phys Chem, 100 (1996) 12299 Nature 1986, 323, 699 Chap. in "Valence Bond Theort and Chemical Structure",Elsevier, 1990,=20 pp 287-349 JACS 1993, 115, 10925 JACS 1993, 115, 10938 JACS 1993, 115, 10943 JACS 1993, 115, 10952 The Mills-Nixon effect: Ang Chem Int Ed 1994, 33, 1721 The Mills-Nixon effect: Ang Chem Int Ed 1995, 34, 1454 J Phys Chem 1994, 98, 10048 J Phys Chem 1995, 99, 2307 J Am Chem Soc 1995, 117, 7760 Chemical and Engineering News 1996, 1 April, p 27 /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer Physikalische Chemie II der Universitaet zu Koeln | | Luxemburger Str. 116, 50939 Koeln, Germany | | acp37@.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From shokhen@post.tau.ac.il Mon Mar 17 05:49:48 1997 Received: from post.tau.ac.il for shokhen@post.tau.ac.il by www.ccl.net (8.8.3/950822.1) id EAA11486; Mon, 17 Mar 1997 04:40:35 -0500 (EST) Received: from sherman510.tau.ac.il (sherman510.tau.ac.il [132.66.42.67]) by post.tau.ac.il (8.8.5/8.8.4) with SMTP id MAA09688; Mon, 17 Mar 1997 12:39:43 +0300 (IDT) Date: Mon, 17 Mar 1997 11:27:44 -0800 (PST) From: shokhen To: csg admin cc: chemistry@www.ccl.net Subject: Re: CCL:CCL-Wanted hard-to-converge X-Sender: shokhen@post.tau.ac.il In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Jing, I have an example for you. This is a rather big molecule cation-radical with open shell. Try to deal with it. It can't converge in the standard 64 SCF cycles in the GAUSSIAN-94, as also the convergence was not achieved with the QC keyword. Please find enclosed the input file. I'll be obligated to you if you will inform me about the trial with your procedure. Regards, Michael %Chk=pt_0f_1 %NProc=4 %Mem=60000000 # UHF/3-21G* SCF=Direct FOpt TEST Pyr isocianate protonated cat rad, gas phase, geom opt 1 2 C C,1,R2 C,1,R3,2,A3 S,1,R4,2,A4,3,D4,0 C,2,R5,1,A5,3,D5,0 C,3,R6,1,A6,2,D6,0 O,4,R7,1,A7,2,D7,0 O,4,R8,1,A8,7,D8,0 O,4,R9,1,A9,7,D9,0 C,2,R10,1,A10,5,D10,0 H,3,R11,1,A11,6,D11,0 C,5,R12,2,A12,1,D12,0 N,6,R13,3,A13,1,D13,0 C,5,R14,2,A14,12,D14,0 C,10,R15,2,A15,1,D15,0 H,10,R16,2,A16,15,D16,0 H,9,R17,4,A17,1,D17,0 C,13,R18,6,A18,3,D18,0 C,12,R19,5,A19,2,D19,0 H,13,R20,6,A20,18,D20,0 C,14,R21,5,A21,2,D21,0 C,14,R22,5,A22,21,D22,0 H,15,R23,10,A23,2,D23,0 S,18,R24,13,A24,6,D24,0 N,18,R25,13,A25,24,D25,0 C,19,R26,12,A26,5,D26,0 C,22,R27,14,A27,5,D27,0 C,21,R28,14,A28,5,D28,0 H,19,R29,12,A29,26,D29,0 C,25,R30,18,A30,13,D30,0 H,25,R31,18,A31,30,D31,0 C,27,R32,22,A32,14,D32,0 S,28,R33,21,A33,14,D33,0 S,27,R34,22,A34,32,D34,0 H,26,R35,19,A35,12,D35,0 H,30,R36,25,A36,18,D36,0 H,30,R37,25,A37,36,D37,0 H,30,R38,25,A38,36,D38,0 O,34,R39,27,A39,22,D39,0 O,34,R40,27,A40,39,D40,0 O,34,R41,27,A41,39,D41,0 O,33,R42,28,A42,21,D42,0 O,33,R43,28,A43,42,D43,0 O,33,R44,28,A44,42,D44,0 H,32,R45,27,A45,22,D45,0 H,39,R46,34,A46,27,D46,0 H,43,R47,33,A47,28,D47,0 Variables: R2=1.39988945 R3=1.37646617 R4=1.74908286 R5=1.40837715 R6=1.37813716 R7=1.4284314 R8=1.42248064 R9=1.5703628 R10=1.44066958 R11=1.06743236 R12=1.41333103 R13=1.42571305 R14=1.43709267 R15=1.33622208 R16=1.06652946 R17=0.97183004 R18=1.36102401 R19=1.43818785 R20=0.99956635 R21=1.41544082 R22=1.41372084 R23=1.0658105 R24=1.68052873 R25=1.3406868 R26=1.33377627 R27=1.40038872 R28=1.39680695 R29=1.06848646 R30=1.46363307 R31=0.99793849 R32=1.37618315 R33=1.75258566 R34=1.75328494 R35=1.0657566 R36=1.08420652 R37=1.0792926 R38=1.08441344 R39=1.57581826 R40=1.42025493 R41=1.43114491 R42=1.43189153 R43=1.57464178 R44=1.42058369 R45=1.06664937 R46=0.97221398 R47=0.97223177 A3=120.88882401 A4=123.09695717 A5=118.4346945 A6=120.90674462 A7=107.68947141 A8=110.56605537 A9=102.03107254 A10=123.20370864 A11=119.46328092 A12=119.9644186 A13=119.51369507 A14=120.30150705 A15=121.57945668 A16=118.8893716 A17=116.76719995 A18=124.33463307 A19=118.71675525 A20=116.11604882 A21=119.84511757 A22=119.639597 A23=119.59411682 A24=123.37755685 A25=115.43043907 A26=121.86014241 A27=118.60961222 A28=118.67901294 A29=118.04281596 A30=126.58690202 A31=115.04783312 A32=120.4092613 A33=122.24790239 A34=122.20464532 A35=120.14757973 A36=111.52267639 A37=107.97596826 A38=111.55628218 A39=100.22726202 A40=109.97257231 A41=110.56962308 A42=110.54671114 A43=100.42762658 A44=110.00463754 A45=119.33812126 A46=115.5534296 A47=115.76362992 D4=-178.75681124 D5=1.71149446 D6=-1.09499579 D7=-178.31189078 D8=134.11334979 D9=-113.44927192 D10=-179.58887623 D11=-179.26453057 D12=-0.63698952 D13=177.49707379 D14=179.64716184 D15=-179.32731212 D16=-177.51811636 D17=93.72412598 D18=72.02539331 D19=177.8884304 D20=-175.07285162 D21=-179.54950805 D22=179.8303903 D23=-177.2164882 D24=3.8359801 D25=179.5629657 D26=1.56412471 D27=-179.48367525 D28=-179.0327563 D29=-177.96300944 D30=0.66637613 D31=179.7823309 D32=-1.39227589 D33=173.05438095 D34=174.65654151 D35=-176.95442161 D36=61.07763504 D37=118.61265483 D38=-122.79084658 D39=156.99637058 D40=113.23518602 D41=-112.13209682 D42=44.92010408 D43=112.33248246 D44=-134.39424064 D45=-179.16051015 D46=-111.98411342 D47=-109.37134732 On 14 Mar 1997, csg admin wrote: > Mail*Link=AE SMTP CCL:Wanted hard-to-converge SCF jobs > > Dear netters, > > We recently deviced some different ways to make the SCF (DFT and > HF) converge easier. We are looking for real-world molecules which > are hard to converge. Thank you in advance.=20 > > Jing > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: jkong@clark.isrv.com > -- Original Sender From: Address: jkong@clark.isrv.com > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordin= > ator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net= > 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html=20 > > > ------------------ RFC822 Header Follows ------------------ > Received: by amgen.com with ADMIN;13 Mar 1997 12:15:10 -0800 > Received: from castle-smtp.amgen.com (castle-smtp [138.133.19.51]) > by www-int.amgen.com (8.8.5/8.8.5) with SMTP id MAA23691 > for ; Thu, 13 Mar 1997 12:00:01 -0800 (PST) > Received: by castle-smtp.amgen.com; id LAA08318; Thu, 13 Mar 1997 11:59:5= > 9 -0800 > Received: from www.ccl.net(128.146.36.5) by castle-smtp.amgen.com= > via smap (V3.1) > id xma008255; Thu, 13 Mar 97 11:59:42 -0800 > Received: for chemistry-request@www.ccl.net > by www.ccl.net (8.8.3/950822.1) id NAA13325; Thu, 13 Mar 1997 13= > :30:35 -0500 (EST) > X-Authentication-Warning: www.ccl.net: mail set sender to chemist= > ry-request@www.ccl.net using -f > Received: from clark.isrv.com for jkong@clark.isrv.com > by www.ccl.net (8.8.3/950822.1) id MAA12986; Thu, 13 Mar 1997 12= > :34:34 -0500 (EST) > Received: from localhost (jkong@localhost) by clark.isrv.com (8.7.3/8.7.3= > ) with SMTP id MAA09367 for ; Thu, 13 Mar 1997 12:= > 29:51 -0500 (EST) > Date: Thu, 13 Mar 1997 12:29:50 -0500 (EST) > From: "J. Kong" > To: chemistry@www.ccl.net > Subject: CCL:Wanted hard-to-converge SCF jobs > Message-ID: > Sender: Computational Chemistry List du> > Errors-To: ccl@www.ccl.net > Precedence: bulk > > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: csg.admin@amgen.com > -- Original Sender From: Address: csg.admin@amgen.com > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From Eugene.Leitl@lrz.uni-muenchen.de Mon Mar 17 18:30:01 1997 Received: from sunsrv5.lrz-muenchen.de for Eugene.Leitl@lrz.uni-muenchen.de by www.ccl.net (8.8.3/950822.1) id RAA16892; Mon, 17 Mar 1997 17:51:29 -0500 (EST) Received: from sun6.lrz-muenchen.de by sunsrv5.lrz-muenchen.de; Mon, 17 Mar 97 23:51:26 +0100 Received: by sun6.lrz-muenchen.de (5.x/SMI-SVR4) id AA23414; Mon, 17 Mar 1997 23:51:24 +0100 Date: Mon, 17 Mar 1997 23:51:24 +0100 (MET) From: Eugene Leitl X-Sender: ui22204@sun6 To: chemistry Subject: FYI:4th IASPM workshop (fwd) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ---------- Forwarded message ---------- Date: Mon, 17 Mar 1997 17:27:08 -0500 From: John A. Dagata To: spm@di.com Subject: 4th IASPM workshop Request that you please post to SPM users group, noting internet link. Thank you. John Dagata NIST __________________________ Workshop Announcement FOURTH WORKSHOP ON INDUSTRIAL APPLICATIONS OF SCANNED PROBE MICROSCOPY (Updates will be posted at: http://www.nist.gov/mel/div821/iaspm4.htm) May 6-8 1997 National Institute of Standards and Technology Gaithersburg, MD Sponsored by: NIST, SEMATECH, ASTM E-42, The American Vacuum Society* *Nanometer-scale Science & Technology Division ORGANIZING COMMITTEE John Dagata, NIST - Gaithersburg Rich Colton, Naval Research Laboratory Alain Diebold, SEMATECH Ken Shih, University of Texas at Austin PROGRAM COMMITTEE Jason Schneir, Tencor Instruments; John Moreland, NIST-Boulder; Greg Meyers, Dow Chemical; Lori Goldner, NIST-Gaithersburg; Herschel Marchman, Texas Instruments. WORKSHOP DESCRIPTION: This meeting explores recent progress toward meeting standardization and development needs in scanned probe microscopy relevant to industrial applications. Summary reports on the first two IASPM workshops are available as NISTIR #5550 (December 1994) and NIST #5752 ( November 1995). A report for the third workshop is in preparation. Sessions will present industry overviews of SPM applications in Semiconductor, Polymers & Coatings, and Magnetic Data Storage areas. Highlights include talks on critical dimension metrology, chemical-mechanical planarization, magnetic and optical disk tribology, quantitative aspects of magnetic, electrical, and optical imaging modes, progress on tip modeling, and novel developments in the use of SPMs in biology and device fabrication. POSTER PRESENTATIONS: Oral presentations will be short and narrowly focused. Poster sessions are an effective means for promoting information exchange and informal discussion among workshop participants. Everyone attending the meeting is strongly encouraged to contribute a poster presentation on any relevant SPM or related topic. It is our intention to schedule an hour or more during each of the session breaks for poster viewing and informal discussion. Two-page extended abstracts prepared in camera-ready form for all invited talks and poster session presentations are due by April 4 1997, for inclusion in the technical program. Text should be arranged in a single-column format, with at least one-inch borders on all sides. Figures may be included. The technical program will be distributed at the workshop. Please send extended abstracts to: John A. Dagata National Institute of Standards and Technology Bldg. 220, Rm. A117 Gaithersburg MD 20899-0001 Telephone: (301) 975-3597 Fax: (301) 869-0822 email: john.dagata@nist.gov PRELIMINARY AGENDA ===== Day 1 May 6 1997 8:00 AM Registration 8:30 AM Welcome/Opening Remarks Session I: INDUSTRIAL APPLICATION OVERVIEWS Overview of Semiconductor Litho-metrology (Herschel Marchman, Texas Instruments) Overview of SPM in the Data Storage Industry (TBA) Break/Poster Presentations Mechanical Property Measurements Using Modulation Techniques (Nancy Burnham, EPFL, Switzerland) Lunch Session II: INDUSTRY FOCUS AND DISCUSSION SESSIONS A. Polymers & Coatings Session (Chair: Rich Colton, NRL) (organizers: Rich Colton, NRL, and Greg Meyers, Dow Chemical) SPM Applications in the Paper and Electronics Packaging Industry, (Bill Unertl, Univ. Maine) SPM of Optical Disk Media (William Morris, GE Corporate R&D) Coating & Surface Finish (Jeff Payne, 3M Corporate Analytical Technology Center) B. Magnetic Disk Recording Session (Chair and Organizer: John Moreland, NIST) Applications of AFM and MFM in the Disk Storage Industry (Ken Babcock, Digital Instruments) Magnetoresistance Sensitivity Mapping of Active Sensors at the Wafer Level (Darrell R. Louder, Seagate Technologies) Head Flatness (Pete Hopkins, Quantum) Head Sliders and Magnetic Disk Applications (Sean Corcoran, Hysitron) C. Semiconductors (Chair: Alain Diebold, Sematech; Organizer: Jason Schneir, Tencor Instruments) Metalization Chemical-mechanical Planarization (Janos Farkas, Motorola) Roughness Measurements in Process Control (Jason Schneir, Tencor Instruments) AFM Measurement of Surface Area of LPCVD Rugged Polysilicon (Yale Strausser, Digital Instruments) CD SEM (Lumdas Saraf, Sematech) Break/Poster Presentations DISCUSSION EVENING: WELCOMING RECEPTION - GAITHERSBURG HILTON 7:00 PM ==== Day 2 May 7 1997 AM Session III: PROGRESS ON STANDARDS, QUANTITATIVE MEASUREMENTS, AND INTERPRETATION (Chair: Ken Shih, University of Texas, Austin) Dimensional Measurements Tip Modeling (John Villarrubia, NIST) Data Analysis Intercomparison (Hal Edwards, Texas Instrument) European SPM Calibration Network (Guenter Wilkening, PTB, Germany) Quantitative Measurement and Interpretation Understanding Phase-contrast Imaging (Sergei Maganov, Digital Instruments) Polymer SPM: Quantification & Industrial Applications (Rene Overney, Univ. Washington) Break/Poster Presentations Progress on Electrical, Optical, Magnetic Measurements NSOM (Lori Goldner, NIST) SCM Measurement and Modeling (Jay Marchiando, NIST) Comparison of MFM/SEMPA Results (Paul Rice & Michael Kelley, NIST) Lunch PM Session IV: THE STANDARDS DEVELOPMENT PROCESS (Overview: John Dagata, NIST) DISCUSSION OF SPM STANDARDS DEVELOPMENT NEEDS EVENING: ASTM E42.14 MEETING - Gaithersburg Hilton ==== Day 3 May 8 1997 AM Session V: NEW INSTRUMENTATION AND TECHNIQUES Accurate Force Measurements (Lowell Howard, NIST) Rocking-beam Method (Joe Griffith, Lucent) Needle-sensor Method (Paul West, TopoMetrix) Break/Poster Presentations Biological Applications of NSOM (Michael Edidin & Jeeseong Hwang, JHU/NIST) Fast Probing of IC circuits (Sam Hou, Park Scientific) SPM Device Fabrication (Eric Snow, NRL) WRAP-UP DISCUSSION ADJOURN ==== LOCATION: National Institute of Standards and Technology, Administration Building (101), Green Auditorium, Gaithersburg, Maryland. Gaithersburg is located approximately 20 miles north of Washington, D.C. REGISTRATION: The registration fee of $150 includes a welcoming reception, coffee breaks, lunches, workshop materials, and a copy of the Workshop Summary Report. The enclosed registration card must be received by April 18, 1997, for your name to appear on the preliminary participants' list. Request for cancellation and refund must be submitted to Lori Phillips, in writing, prior to April 18, 1997. ACCOMMODATIONS: A block of rooms has been reserved at the Gaithersburg Hilton, (301) 977-8900. The special workshop rate is $92, single or double, plus 12% tax. To register for rooms, please send the enclosed hotel reservation card directly to the hotel no later than April 11, 1997. After that date the rooms will be released for general sale at the prevailing rates of the hotel. Reservations must be canceled before 4 p.m. on the arrival date. Check-in time is 3 p.m.; check-out time is 1 p.m. TRANSPORTATION: BWI Super Shuttle (301) 369-0009, offers commercial van service from Baltimore-Washington Airport to the Gaithersburg area. Crystal Airport Shuttle, (301) 972-2222, is available from Dulles International and Washington National Airports to Gaithersburg. Call for reservations. The Washington Metro has subway service to Gaithersburg. The Metro System can be boarded at Washington National Airport. Take the Yellow Line train marked "Mount Vernon Square" to Gallery Place. Transfer to a Red Line train marked "Shady Grove" to the Shady Grove station in Gaithersburg. Taxis are available from the Metro to the hotel by calling Action Taxi at (301) 840-1222. A NIST shuttle van for official visitors operates from the Shady Grove metro station to NIST. The van leaves the Shady Grove station on the quarter and three-quarter hour (e.g. 8:15, 8:45, . . .4:45, 5:15) from the west side "Kiss and Ride" parking lot. A hotel van is available from the Gaithersburg Hilton to NIST each day. Please request this service at the hotel front desk at check-in. Parking at NIST may be limited. Attendees are encouraged to use this van service. RECEPTION: An evening reception with a buffet-style dinner will be held at the Gaithersburg Hilton on Tuesday evening, May 6 1997 from 7:00-9:30 PM. TECHNICAL INFORMATION: John Dagata NIST Telephone: (301) 975-3597 Fax: (301) 869-0822 e-mail: john.dagata@nist.gov REGISTRATION INFORMATION: Lori Phillips NIST Telephone: (301) 975-4513 Fax: (301) 948-2067 e-mail: lori.phillips@nist.gov From g-recht@chem.nwu.edu Mon Mar 17 20:30:02 1997 Received: from mercury.chem.nwu.edu for g-recht@chem.nwu.edu by www.ccl.net (8.8.3/950822.1) id UAA18131; Mon, 17 Mar 1997 20:10:45 -0500 (EST) Received: by mercury.chem.nwu.edu (AIX 3.2/UCB 5.64/4.03) id AA32730; Mon, 17 Mar 1997 19:10:46 -0600 From: g-recht@chem.nwu.edu (Gregory Rechtsteiner) Message-Id: <9703180110.AA32730@mercury.chem.nwu.edu> Subject: Alphas and SGIs To: chemistry@www.ccl.net Date: Mon, 17 Mar 1997 19:10:46 -0600 (CST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hello: I was wondering if anyone ha information (and/or opinions) concerning the use of the DEC 500MHz Alphastations versus SGI Indigo's/Power Challenge M's, etc. Any and all detailed information regarding benchmarks, calculational power, prices, etc. would be appreciated. Thank you. G. Rechtsteiner