From PCZCDJB@VAX.CCC.NOTTINGHAM.AC.UK Wed Oct 27 15:29:15 1993 Received: from sun2.nsfnet-relay.ac.uk for PCZCDJB@VAX.CCC.NOTTINGHAM.AC.UK by www.ccl.net (8.6.1/930601.1506) id PAA15862; Wed, 27 Oct 1993 15:09:30 -0400 Message-Id: <199310271909.PAA15862@www.ccl.net> Via: uk.ac.nottingham.ccc.vax; Wed, 27 Oct 1993 19:03:56 +0000 Date: Wed, 27 Oct 93 19:03 BST From: "DR. CHRIS D. BODEN" To: CHEMISTRY Subject: Reading ACS TIFF files w/o Unix Dear Netters, In response to the questioner who asked about reading Group 4 fax comrpessed TIFF files, it is possible to do this on a Windows PC using the shareware program Graphics Workshop for Windows (produced by Alchemy Mindworks, I believe). This is an excellent program in that it allows the offending TIFF files to be converted in the background as batches - handy for those synthetic papers with several dozen pages of supplement attached. There is a wide choice of output formats, including GIF, which should suit most peoples' needs. As an aside, the program seems to work fine (if rather slowly) on an 80286-based machine - this suggests that it should be compatible with Soft PC + Windows running on a Macintosh (and, for that matter, with WinOS/2 and maybe even WABI). Alas, Henry Rzepa appears to be correct in his post complaining of a dearth of native Macintosh programs which can handle this format, at least as far as shareware is concerned - in addition to JPEGview and GIFconverter the current version of Bitmap-to-EPS also chokes on it. I suspect the thinking behind the choice of this rather nasty format was to minimise the amount of storage space used - compression ratios are much higher than Packbits or even LZW compressed TIFF. For instance, the GIF files produced by converting this format are 2.5-3x larger than the originals. Hope this is of use. ---------------------------------------------------------------------- Dr Chris D. Boden | Tel +44 602 513525 Chemistry Department, | Internet : pczcdjb@vax.nott.ac.uk Nottingham University, | --------------------------------------- University Park, | There can be no twisted thought without Nottingham NG7 2RD, UK. | a twisted molecule. -- R. W. Gerard ---------------------------------------------------------------------- From milfeld@hermes.chpc.utexas.edu Wed Oct 27 19:05:37 1993 Received: from hermes.chpc.utexas.edu for milfeld@hermes.chpc.utexas.edu by www.ccl.net (8.6.1/930601.1506) id TAA18517; Wed, 27 Oct 1993 19:00:06 -0400 Received: by hermes.chpc.utexas.edu (5.64/SMI-3.2) id AA22219; Wed, 27 Oct 93 18:00:02 -0500 Date: Wed, 27 Oct 93 18:00:02 -0500 From: milfeld@hermes.chpc.utexas.edu (Kent F. Milfeld) Message-Id: <9310272300.AA22219@hermes.chpc.utexas.edu> To: chemistry@ccl.net Subject: SW Theor. Chem. Conf. - last call ***************************************************** * * * Southwest Theoretical Chemistry Conference * * November 12 & 13, 1993 * * SwT * * \ * * C=C * * - Univ. of Texas System - * * Center for High Performance Computing * * * ***************************************************** LAST ANNOUNCEMENT (Deadline extended until Oct. 28) The annual Southwest Theoretical Chemistry Conference will be held at The University of Texas System Center for High Performance Computing (CHPC) on Friday and Saturday, November 12 and 13, 1993. We anticipate that the conference will last through Saturday morning or possibly early afternoon. All theoretical chemists are invited to participate. PROGRAM Friday and Saturday will consist of lectures and poster sessions. Lecture presentations will be 20-25 minutes in length, followed by 5-minute discussions. As usual, postdoctoral associates and graduate students are encouraged to present new and exciting research as well. The space to display posters will be 4'h x 8'w tack boards. Push pins will be provided for mounting. Please bring any other special materials you may need. The invited speaker is Professor Keiji Morokuma of Emory University. ABSTRACTS Lecture and poster abstracts must be received no later than October 27. Include the title, author's name and organization, and the abstract on a single page. Mail abstract text to "swtcc@chpc.utexas.edu" (e-mail -- preferred); or US mail to CHPC's address below; or fax it to 512-471-2445. E-mailed text will be imported into Microsoft Word and reformatted for the proceedings booklet. If you have equations or graphics in your abstract, please send a hard copy and e-mail the text. REGISTRATION AND ACTIVITY DETAILS The registration fee is $22.00 US and includes a reception on Thursday night, breaks, and dinner. The registration fee must be received by October 27, 1993. Thursday (5:30 pm - 7:30 pm) there will be a reception at CHPC in the Balcones Research Center (BRC). If you are interested in graphics, CHPC's visualization group will demonstrate and explain the steps, processes, and equipment used to animate scientific information. Staff will provide tours of CHPC during this time. Friday (6:15 pm) a chartered bus will transport you to the County Line On The Lake, a local bar-b-que restaurant, for an all-you-can-eat feast. HOTEL We have blocked rooms at the Holiday Inn Northwest Plaza, (512-343-0888). The room rate is $59 per night and will be held until October 22, 1993. You must make reservations directly with the hotel. Be sure to mention "UT - CHPC" when making your reservation or you will be charged a higher rate. If you plan to arrive after 6:00 pm, you will need to guarantee the first night lodging by credit card or advance deposit. (You may not be able to get a room at this hotel at this late date -- call Joyce Kokes for information.) Dr. Kent Milfeld, SwTCC Host UT System - CHPC Attn: Joyce Kokes (Registration) Attn: SwTCC Attn: Dr. Kent Milfeld (Abstracts) Balcones Research Center swtcc@chpc.utexas.edu 10100 Burnet Rd., CMS 1.154 (800) 262-2472 phone Austin TX 78758-4497 (512) 471-2445 fax cut here for registration form ============================================================================== SwT Southwest Theoretical Chemistry Conference \ November 12-13, 1993 C=C REGISTRATION FORM Mail, E-Mail or Fax Registration to: UT System - CHPC, Attn: SwTCC Balcones Research Center Please TYPE 10100 Burnet Rd., CMS 1.154, or PRINT Austin, TX 78758-4497 FAX (512) 471-2445 E-mail swtcc@chpc.utexas.edu For Information, call (800) 262-2472 Name (as it will appear on badge) Last:___________________________ First: _________________________ Organization (as it will appear on badge) _________________________________________ US Mailing Address: UT Austin ONLY: Campus Address ____________________________________ _________________________ ____________________________________ _________________________ ____________________________________ Campus Mail Code ____________ ____________________________________ City _____________________ State ________ Zip Code ______________ Telephone Number: (____)___________ Fax Number: (___)____________ Electronic mail address: ________________________________________ ____ Check here if you DO NOT want your name/address listed in the proceedings. ____ Check here for oral presentation. ____ Check here for poster presentation. Abstracts must be received no later than October 27, 1993. Title of POSTER or LECTURE (if available): _________________________________________________________________ -----------------------------ACTIVITY ATTENDANCE----------------------------- I WILL ATTEND THE FOLLOWING Please check appropriate response Reception, Thursday 5:30 pm - 7:30 pm _____YES _____NO Dinner, Friday evening _____YES _____NO Do you require transportation on Friday? _____YES _____NO Transportation to dinner is assigned on a first-come first-serve basis. Carpooling will be arranged at the conference if we cannot assign you a seat. -----------------------------PAYMENT INFORMATION----------------------------- **Registration - $22 on or before October 27, 1993 _____ Check enclosed (Make payable to UT SYSTEM - CHPC). _____ Check is in the mail. _____ IDT Information: (FOR UT AUSTIN ONLY) University Account Number _________________ University Account Title __________________ ___________________________________________ Authorized Signature Date ___________________________________________ (Please Print Name Here) A separate registration form must be completed for each conference attendee. Maps and other information will be sent to registrants. This registration form is available from anonymous ftp: "ftp" to ftp.chpc.utexas.edu; use "anonymous" and your e-mail address for the account name and password, respectively; then "cd" to pub/swtcc and "get" regis. From milfeld@hermes.chpc.utexas.edu Wed Oct 27 19:09:10 1993 Received: from hermes.chpc.utexas.edu for milfeld@hermes.chpc.utexas.edu by www.ccl.net (8.6.1/930601.1506) id TAA18533; Wed, 27 Oct 1993 19:02:13 -0400 Received: by hermes.chpc.utexas.edu (5.64/SMI-3.2) id AA22365; Wed, 27 Oct 93 18:02:12 -0500 Date: Wed, 27 Oct 93 18:02:12 -0500 From: milfeld@hermes.chpc.utexas.edu (Kent F. Milfeld) Message-Id: <9310272302.AA22365@hermes.chpc.utexas.edu> To: chemistry@ccl.net Subject: SwTCC list Here is a "near complete" (draft) list of the speakers and poster sessions for the Southwest Theoretical Chemistry Conference. I thought that the netters might want to see what happens at the SwTCC. It looks like we will be surfing more this year. ::-) PROGRAM Southwest Theoretical Chemistry Conference November 12-13, 1993 Commons Building The Univeristy of Texas System Center for High Performance Computing Austin, Texas Speakers 8:00 am Registration and Poster Preparation 8:30 am Introductory remarks INVITED SPEAKER 8:45 am FM1: Keiji Morokuma, Emery University, Potential Energy Surfaces for Chemical Reactions -- from gas phase dynamics to organometallics Times have not been assigned. Surjit Singh* and G. Wilse Robinson, Texas Tech University, SubPicosecond and Quantum Radiation Laboratory Exact Solution of an Activated Barrier Crossing (ABC) Problem Sarah A. Schofield* and Peter G. Wolynes, University of Illinois at Urbana-Champaign, Chem. Dept. Microcanonical Rate Theory in Quantum Chaotic Systems Described by Local Random Matrix Models Chengteh Lee and Carlos Sosa*, Cray Research, Inc. Local Density Approximation of the Lee-Yang-Parr Correlation Energy Danail Bonchev, William A. Seitz, and Clifton F. Mountain MD Anderson Cancer Center and University of Texas-Galveston, Theoretical Chemical Physics Group Conformational Analysis and Modeling the Anticancer Potency of Arotinoids Alexandru T. Balaban, Texas A&M University-Galveston, Dept. of Marine Sciences Invariants For Fullerenes Keith McDowell, University of Texas-Arlington, Dept. of Chemistry and Biochemistry GLE Approach to Daydov Solitons T. G. Schmalz, V. O. Cheranovski, and D. J. Klein Texas A&M University-Galveston, Renormalization of Heisenberg Models on 2-D Lattices Larry Ellzey, University of Texas-El Paso Some Applications of NITM Methods Bill McMullen, Texas A&M University, Mike White University of Texas-Austin untitled Al Matsen University of Texas-Austin untitled Michael B. Hall Texas A&M, Chemistry Department States, Geometries and Potential Energy Surfaces for Transition Metal Complexes: Ligand Modelling, Basis Sets, and Electron Correlation Robert E. Wyatt University of Texas-Austin, Dept. of Chemistry and Biochemistry Quantum Dynamics of Intramolecular Energy Flow in Benzene Guanhua Yao University of Texas-Austin, Chemistry Dept. Novel Approach to the Explicitly Time-Dependent Schrodinger Equation John Hutchinson Rice University, Dept. of Chemistry & Rice Quantum Institute Mapping the Flow of Vibrational Energy via Optimal Modes Analysis J. V. Ortiz University of New Mexico, Chemistry Dept. Effective Densities and Total Energy Gradients in Electron Propagator Theory John F. Stanton University of Texas-Austin, Institute for Theoretical Chemistry Depts. of Chemistry and Biochemistry Analytic Gradients and Property Calculations for Electronically Excited States -- The Equation of Motion Coupled-Cluster Method Kent Milfeld Center for High Performance Computing (CHPC) The H-CN CN-H Potential Surface, Point Estimations through Kriging. Leonard Kleinman University of Texas, Physics Dept. untitled (subject: local density) Dale A. Huckaby Texas Christian University Proof of Existence of Enantiomeric Phase Separation in a Three-Dimensional Model System Douglas Klein Texas A&M University-Galveston Bucky-Torus Structures and Resonance Chunhui Xu & Gustavo E. Scuseria Rice University, Dept. of Chemistry & Rice Quantum Institute Molecular Dynamics Simulations of C60 Fragmentation Posters Susanne Grosch and Gennadi I. Bersuker University of Texas-Austin, Chemistry Dept. Nonnuclear Attractors and Coulomb Interaction in Electronic Systems Hongyao Zhu and D. J. Klein, Texas A&M University-Galveston, Dept. of Marine Sciences Conjugated Circuits for Polymers Agnes Derecskei, University of Texas-Arlington, On the Nature of the Long-Lived Transitions in the Photo-Decarbonylation of Mn(CO)5C(O)CH3. The Energetic Consequences of agostic and h2 stabilization in Mn(CO)5(COCH3). Thomas Russo, Los Alamos National Laboratory, untitled Alexee Sokolov, Yaroslavl Polytech. Inst., Russia Reactivity of Unsaturated Compounds in Radical Addition Reactions Hiroki Yahara and John S. Hutchinson Rice University, Quantum Mechanical Correspondence to the Classical Regularity in Unimolecular Reaction Douglas Strout*, John M. Millam and Gustavo E. Scuseria Rice University, Dept. of Chemistry and Rice Quantum Institute Flatland meets 3-D: Rings to Fullerenes Chang-Ming Huang*, Michel Menou and Robert. E. Wyatt Univ. of Texas-Austin, Institute for Theoretical Chemistry Computation of High Energy Vibrational States in Acetylene Chang-Ming Huang, Michel Menou* and Robert. E. Wyuatt Univ. of Texas-Austin, Institute for Theoretical Chemistry Accuracy and Convergence in Lagrange-Type D.V.R. Basis Rogelio Jimenez-Catano* and Michael B. Hall Texas A&M University, Chemistry Dept. C-H Activation by organometallic compounds of Zr, Rh, and Ir Julie L.C. Thomas* and Michael B. Hall Texas A&M University, Chemistry Dept. A Theoretical Study of Intramolecular C-H activation in C6H9Mn(CO)3 Zhenyang Lin* and Michael B. Hall Texas A&M University, Chemistry Dept. Theoretical Studies on the Behavior of Small Organic Molecules in the Channel of Zeolites Michelle A. Pietsch* and Michael B. Hall Texas A&M University, Chemistry Dept. Theoretical Studies of Oxo-Molybdenum Systems Xudong Wu*, B. Ramachandran and Robert E. Wyatt University of Texas-Austin A Single Arrangement Variational method for Total Reaction Probabilities Ian Bytheway* and Michael B. Hall Texas A&M University Theoretical Studies of the Ion_Molecule Reaction Between Fe+ and NO John M. Millam* and Gustavo E. Scuseria Rice University, Dept. of Chemistry & Rice Quantum Institute An Extensive Survey of Clusters Containing Ten Carbon Atoms Lewis D. Book*, Chunhui Xu & Gustavo E. Scuseria Rice University, Dept. of Chemistry & Rice Quantum Institute Effect of Vibrational Excitation on Drift Tube Mobilities of C36 Ring and Cup Isomers Jeffrey A. Nichols, Dodi Heryadi, Danny L. Yeager * & Joseph T. Golab Texas A&M University, The Ionization Potentials of CH2: A comparison of the Multiconfigurational Spin Tensor Electron Propagator Method with "Benchmark" Full Configuration Interaction and Large Scale Multireference Configuration Interaction Calculations ------------------------------------------------------------------ Kent Milfeld Computational Chemist The University of Texas System milfeld@chpc.utexas.edu Center for High Performance Computing (512) 471-2458 phone 10100 Burnet Rd. CMS 1.154 (512) 471-2445 fax Austin TX 78758-4497 \\_____/===\_____// --0\ /0-- (@) _________________________