From mei@vega.rc.m-kasei.co.jp Fri Jan 29 03:57:42 1993 From: mei@vega.rc.m-kasei.co.jp (Murakami Akinori) Message-Id: <9301280957.AA14379@vega.rc.m-kasei.co.jp> To: rs0thp@wiz.br.rohmhaas.com Subject: Re: Future Symposia of the COMP division Date: Thu, 28 Jan 93 18:57:42 +0900 Dear Sir; Would you kindly inform me the future simposia of Computational Chemistry devision of American Chemistry in 1993. Place, deadline, chair man, etc. I have a chance to attend a meeting. Following a last year june's post. Any change ? >> Dear Folks, >> Enclosed are the future symposia of the Computers and CHemistry >> division of the American Chemical Society. Please pay attention >> to the DEADLINES... >> >> Also, If you would like to help the COMP division, consider >> organizing a 'Unscheduled Symposia'. A list of interesting >> future symposia is collected at the end of this note. If you >> want to organize a particular symposium or have a different >> topic that you are interested in; send a note to myself (thpierce@rohmhaas.com) >> or to the Program Chair for the meeting that you are interested in. >> Thank You. >> >> Future Symposia of the Computers and Chemistry Division of the ACS >> >> Denver, March 28-April 2, 1993: >> Program Chair: Dr. Philip Kutzenco, American >> Cyanamid Co., 1937 West Main Street, P.O. Box 60, Stamford, CT 06904-0060, fax >> -203-321-2298, (203) 321-2377- Four copies of 150 Word Abstract (Original on >> ACS Abstract Form) due by December 1, 1992 to respective chairmen. >> >> Solvation Models - Dr. Allen Richon,Molecular Solutions, Inc. P.O. Box 32101, >> St. Louis. MO 63132 Tel: (314) 567-3927 fax: (314) 997-6760 >> >> Computational Analytical Chemistry - Prof. Gary Small, Dept. of Chemistry, >> Ohio University, Athens, Ohio 45701-2979 (614)-593-1748 Fax (614)-593-0148 >> small@helios.phy.ohiou.edu & Dr. Mark Schure, Rohm and Haas, 727 Norristown >> Rd., Spring House, PA 19477 (215)-641-7854 - rs0ums@rohmhaas.com- cosponsored >> by Analytical Chemistry Division. >> >> NMR Calculation and Simulation - Dr. Angela M. Gronenborn, Laboratory of >> Chemical Physics, Building 2, Rm 123, N. I. H., Bethesda MD 20892 - >> 301-496-0782 gronenbo@nihklmb, gronenbo@vger.niddk.nih.gov >> >> General Computational Chemistry - Poster and Oral Sessions- Dr. Philip >> Kutzenco, American Cyanamid Co., 1937 West Main Street, P.O. Box 60, Stamford, >> CT 06904-0060, fax-203-321-2298, (203) 321-2377 >> >> Related Symposia: Uses of The InterNet, Lorrin Garson, (202)-872-4600, >> lrg96@acs.org >> >> Chicago August 22-27 , 1993 - >> Program Chair: Dr. Philip Kutzenco Abstracti due by April 30, 1992 >> >> Modeling the Hydrogen Bond - Prof. Douglas Smith, University of Toledo, >> Toledo, OH 43606-3390 419-537-2116, fax-419-537-4033, email >> fax0236@uoft02.utoledo.edu >> >> Beilstein Database Symposium, Dr. Steven Heller, Building 005 Rm 337, USDA >> ARS BARC-W, Beltsville, MD 20705-2350. 301-504-6055 / FAX 301-504-6231, >> srheller@asrr.arsusda.gov >> >> QSAR, LFER, & LSER Methods, Dr. George Famini, U..S. Army Chemical Research, >> Development and Engineering Center, Aberdeen Proving Ground, Maryland >> 21010-5423 - (410)-671-2570 >> >> General Computational Chemistry - Poster and Oral Sessions- Dr. Philip >> Kutzenco - fax-203-321-2298, (203) 321-2377 >> >> Electronic Notebooks - cosponsored CINF - Dr. Thomas Pierce, P.O. Box >> 219,Bristol PA 19007, 215-785-8989 >> >> Modeling of Polymer Properties - cosponsored with PMSE-Dr. Kevin Squire, Exxon >> Chemical PO Box 45 Linden, NJ 07036 (908)-474-3821, Fax (908)-474-3627 & Dr. >> M.G. Koehler, Allied-Signal Research Center (708)-391-3396 >> >> Related Symposia: Advances in Radiopharmaceutical Drug Design, Computational >> Methods in Inorganic Chemistry >> >> San Diego, April 10-15 1994 - >> Program Chair: Dr. Angelo Rossi, T. J. Watson >> Research Center,, IBM Corporation. PO 218,Yorktown Heights, NY >> 10598-0218,914-945-3834, fax 914-945-2141, ROSSI@YKTVMV - 150 Word ACS >> Abstract due by December 1, 1993 >> >> General Computational Chemistry - Poster and Oral Sessions - Dr. Angelo Rossi >> >> Molecular Modeling - Dr. Richard Counts, QCPE, Creative Arts Bldg 181, Indiana >> University, Bloomington, IN 47405 (812) 855-4784, fax-812-855-5539 >> >> Similarity Searching - cosponsored with CINF, Dr. Guenter Grethe, Molecular >> Design, Ltd., 2132 Farallon, San Leandro CA 94501 >> >> Scientific Visualization, Dr. Kevin Cross, Chemical Abstracts Service, 2540 >> Olentangy River Road, P.O. Box 3012, Columbus, OH 43210 -(614)-447-3600 ext >> 3192 - kpc23@cas.org >> >> Practical Application of Computer-Aided Molecular Design (CAMD), Dr. Charles >> Reynolds, (215)-283-2315, Rohm and Haas, 727 Norristown Rd., Spring House, PA >> 19477 - rs0chr@rohmhaas.com >> >> Future Symposia-unscheduled >> >> Washington D.C. August 21-26 1994 - Anaheim 4/2/95 - 4/7/95 - >> Chicago 8/20/95 - 8/25/95 >> >> Women in Computational Chemistry >> Physical/Chemical Property Prediction >> Graph Theory >> Density Functional Applications of Chemical Systems >> Reactive Molecular Dynamics >> Modeling of Membranes and Films >> Modeling Polymer Emulsions >> Modeling Protein Folding - Fact or Fiction? >> Computational Chemistry Education >> Non-Traditional Modeling >> Frugal Chemist's Software >> Material Simulation and Property Calculation >> Atmospheric Modeling >> Environmental Modeling >> Computational Chemistry Education >> Multi-media Visualization of Scientific Applications >> Application of Parallel Processing to Chemical Problems >> Artificial Intelligence Applications in Modelling >> >> Sincerely, Thomas Pierce, >> thpierce@rohmhaas.com or rs0thp@rohvm1 >> Official Disclaimer:"The opinions expressed are those of the writer >> and not the Rohm and Haas Company." >> -- >> 投稿は、chemistry@ccl.net (In English) >> chemisrty@u-tokyo.ac.jp (日本語) >> 参加申し込み、アドレスの抹消、登録は、chemistry-request@u-tokyo.ac.jp >> >> chemistry@u-tokyo.ac.jp に投稿しても、chemistry@ccl.net には forward >> されません。chemistry@ccl.net に投稿する場合は直接メールを送ってくださ >> い。 Thanks in advance Akinori Murakami Mitsubishi Kasei Corporation From schettle@chemix.mpi-stuttgart.mpg.de Fri Jan 29 11:14:26 1993 Date: 29 Jan 1993 10:14:26 +0100 From: schettle@chemix.mpi-stuttgart.mpg.de Subject: Electrochemists/Material Scientists Wanted! To: CHEMISTRY@ccl.net Message-Id: <9301290914.AA23499@chemix.mpi-stuttgart.mpg.de> Hi netters, I am a PhD student in solid state ionics and a new Chem-Requester. Our group investigates materials for their application in electrochemical gas sensors (mainly for carbon dioxide but also for sulphur oxides, nitrogene oxides,...). I wonder if there is anybody out there doing similar stuff. I would greatly appreciate to get in touch with them. Heike Schettler MPI-FKF Heisenbergstr. 1 D-7000 Stuttgart 80 Phone: XX49 - 711 - 686 0 664 Fax: XX49 - 711 - 687 4 371 email: schettle@chemix.mpi-stuttgart.mpg.de -------- From schettle@chemix.mpi-stuttgart.mpg.de Fri Jan 29 11:41:30 1993 Date: 29 Jan 1993 10:41:30 +0100 From: schettle@chemix.mpi-stuttgart.mpg.de Subject: special Mac software? To: CHEMISTRY@ccl.net Message-Id: <9301290941.AA23648@chemix.mpi-stuttgart.mpg.de> Hi netters, I have two hopefully not too stupid questions concerning Mac software. 1. Is there anybody aware of a Mac program for drawing figures/diagrams in a non-cartesian coordinate system? To draw ternary or quarternary phase diagrams (3D) it would be a good solution using a coordinate system with angles of 60 degrees. 2. Actually I am using Kaleidagraph for compution and presentation of experimental data. I am still looking for other programs for this purpose. The program should of course include a serie of curve fit functions, error distribution, data adaption...). Especially I am interested to include the figures on-line into Mac-Word documents like it is possible with FreeHand figures. Thanks in advance. Heike Heike Schettler MPI-FKF Heisenbergstr. 1 D-7000 Stuttgart 80 Phone: xx49 - 711 - 686 0 664 Fax: xx49 - 711 - 687 4 371 email: schettle@chemix.mpi-stuttgart.mpg.de -------- From tony@wucmd.wustl.edu Fri Jan 29 03:13:06 1993 Date: Fri, 29 Jan 93 09:13:06 -0600 From: tony@wucmd.wustl.edu (Tony Dueben) Message-Id: <9301291513.AA21278@wucmd> To: chemistry@ccl.net Subject: Installing Borland Pascal with Objects 7.0 Last night, while installing the Borland Pascal with Objects 7.0 on my computer at home, I discovered that you will have no end of trouble if one tries to install it other than with a "clean boot." By this I mean, you need to take out HIMEM.SYS, and other a assorted memory management software and TSR's in the CONFIG.SYS and AUTOEXEC.BAT files. It gets so bad, that the PC can't even read the distribution disks, much less the backup copies. Also, take out any disk cache like SmartDrv. When you do, you find that it installs. Reboot with the original CONFIG.SYS and AUTOEXEC.BAT and you can set up your windows 3.1 group or work in DOS. Borland omits any discussion of this in its installation discussion. Anthony J. Duben Center for Molecular Design Washington University Campus Box 1099 -- One Brookings Drive St. Louis MO 63130 tony@wucmd.wustl.edu From friedman@tammy.harvard.edu Fri Jan 29 06:00:50 1993 Date: Fri, 29 Jan 93 11:00:50 -0500 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9301291600.AA22958@tammy.harvard.edu> To: chemistry@ccl.net Subject: Gaussian and excited states From the silence on the subject I gather that there _is_ no way to force Gaussian 90 to produce a wavefunction with a given 1) symmetry, or 2) excited state. That is, there are several ways to coax it -- guess=lowsym will lower the orbital symmetries "but not necessarily the wavefunction", and reordering the orbitals on the initial guess (pair-switching) may produce a particular excited state, but then again it may not; and specifying quadratic convergence may induce Gaussian to stick with the orbital occupancies you want, but not always. In my particular case, Gaussian has declined to heed my polite suggestions about symmetry and state -- not consistently, but here and there along the reaction path and correlation diagram I'm exploring. I have a few questions. The first is relayed from my advisor: 1) Why doesn't Gaussian allow you to specify wavefunction state and symmetry explicitly, rather than as a series of hints? 2) What package is being used by folks on the list who do excited states and calculate the relative energies in correlation diagrams? Is there a package out there that doesn't have its own agenda about state and symmetry? 3) If there's no answer to 1) and 2), then has anyone else run into this problem? --Dawn From chandra@yorvic.york.ac.uk Fri Jan 29 17:04:39 1993 From: Chandra Verma Date: Fri, 29 Jan 93 17:04:39 GMT Message-Id: <21142.9301291704@yorvic.york.ac.uk> To: chemistry@ccl.net Subject: Hi Does anyone calculate correlation functions from time series and fit exponentials to estimate relaxation times. I would be grateful for some tools or some help! thanx From rs0thp@RohmHaas.Com Sat Jan 30 48:46:55 1993 From: rs0thp@RohmHaas.Com (Dr. Tom Pierce) Message-Id: <9301291923.AA16686@monte.br.RohmHaas.Com> Subject: Denver ACS Computers and Chemistry Schedule - Please come! To: chemistry@ccl.net Date: Fri, 29 Jan 1993 14:23:55 +22305823 (EST) Dear Folks, Enclosed is the schedule of presentations from the Computers and Chemistry Division of the American Chemical Society. I hope you can attend! Tom Pierce SessionChair of the 1993 ACS Computers in Chemistry Award Symposium Honoring Professor W. CLARK STILL (With a banquet Tuesday Night - Tickets available!) ------------------------------------------------------------------ Philip Kutzenco Program Chair COMP Division-1993 kutzenco@cyanamid.com American Chemical Society Denver meeting. March 28-April 2, 1993 Division of Computers in Chemistry Symposia Symposia Overview: Solvation Models - Monday AM and PM (3/29) Posters - Sci-Mix Monday night (3/29) ACS Computers in Chemistry Award Symposium Honoring Professor W. Clark Still - Tuesday AM (3/30) Computational Analytical Chemistry - Tuesday PM(3/30)/Wednesday AM(3/31) NMR Calculation and Simulation - Wednesday PM (3/31) Posters - Exposition 2-4pm Wednesday PM (3/31) General Computational Chemistry - Thursday AM (4/1) Symposia Titles and Times: Solvation Models - Monday Morning Organizer/Presider - Dr. Allen Richon, Molecular Solutions, Inc., 412 Carolina Blvd.,Isle of Palms, SC 29451, 803 806-8775, molsol@wucmd.wustl.edu. 9:00 -- 1. The Effective Fragment Method for Including Solvent Effect in Ab Initio Calculations. P. N. DAY, J. H.Jensen, M. S. Gordon, D. R. Garmer, W. J. Stevens 9:30 -- 2. Semiempirical Quantum Chemical Models for Free Energies in Aqueous Solution - Theory and Application. C. J. CRAMER, G. Hawkins, G. C. Lynch, D. G. Truhlar 10:15 -- 3. A Reaction Field Model Which Includes an Ab Initio Definition of the Reaction Cavity and a Comparison of All Current Reaction Field Models. M. J. FRISCH, J. B. Foresman, K. B. Wiberg 10:45 -- 4. A General Model for the Treatment of Solute- Solvent Interactions. J.-L. Escobar, K. M. Smith, R. S. PEARLMAN 11:30 -- 5. Incorporation of Hydration Effects Within the Semiempirical Molecular Orbital Framework. Acid-Base Equilibria in Aqueous Solution. G. P. Ford, B. WANG Solvation Models - Monday Afternoon Organizer/Presider - Dr. Allen Richon, Molecular Solutions, Inc., 412 Carolina Blvd.,Isle of Palms, SC 29451, 803 806-8775, molsol@wucmd.wustl.edu. 2:00 -- 6. The Role of Water in Drug Design. F. K. BROWN, P. Charifson, R. Unwalla 2:45 -- 7. Simulation of Solvent Dynamics Effects on the Fluorescence of 3-Methylindole in Polar Solvents. P. L. MUINO, P. R. Callis 3:15 -- 8. An Additive Model for Solvation Free Energy. C. W. ANDREWS 3:45 -- 9. DMSO Hydration by Molecular Dynamics. A. LUZAR, D. Chandler 4:30 -- 10. Estimation of Physical Properties by Computer. S. H. HILAL, L. A. Carreira, C. M. Melton, S. W. Karickhoff Posters - Sci-Mix Monday 7:00-9:30 Organizer - Dr. Philip D. Kutzenco, Cytec Industries, A Business Unit of American Cyanamid Company, 1937 West Main Street, Stamford, CT 06904-0060, 203 321-2377, kutzenco@cyanamid.com. 11. Using Data Visualization Software to Analyze Data on Amino Acid Residues of Globular Proteins. S. S. ZIMMERMAN 12. Application of Image Analysis Technique for Separation Methods in Chemical and Biochemical Studies. K. C. YAN, F. T. Chau 13. A Simple Network-Parallel Monte Carlo System for Simulating Polymer Chains. T. H. PIERCE, L. L. Lynn 14. Theoretical Studies of Intramolecular Diels Alder Reactions. D. P. DOLATA, A. Parill 15. Application of the Eikonal Method to Ro-Vibrationally Inelastic Collisions. J. M. COHEN, G. R. Famini 16. 13C Solid State NMR Can Provide Structural Information More Accurately Than Diffraction Techniques. J. C. FACELLI, D. M. Grant 17. Computational Studies of the Aqueous Phase Conformation of Fluorotyrosines. R. L. Von Tersch, J. J. URBAN, G. R. Famini 18. Calculation of Intrinsic and Relative beta-Turn-Forming Propensities of Amino Acids in Explicit Solvent. Y. Yan, B. W. Erickson, A. TROPSHA 19. Computer Simulations of Relative Binding Free Energies of Peptide Inhibitors to the HIV-1 Protease. X. CHEN, A. Tropsha ACS Computers in Chemistry Award Symposium Honoring Prof. W. Clark Still.- Tuesday Afternoon. Organizers - Dr. Thomas H. Pierce, Rohm & Haas, P.O. Box 219, Bristol, PA 19007, 215 785-8989, thpierce@rohmhaas.com.. Dr. A. R. Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598, 914-945-3834, rossi@watson.ibm.com. Presider - Dr. Thomas H. Pierce, Rohm & Haas, P.O. Box 219, Bristol, PA 19007, 215 785-8989, thpierce@rohmhaas.com.. 8:25 -- Introductory Remarks. A. ROSSI, T. H. PIERCE 8:30 -- 20. Exploration of Designing Molecules Automatically. W. T. WIPKE, M. Pitman, R. Koehler, M. Kappler 9:05 -- 21. Recent Developments in Molecular Mechanics. N. L. ALLINGER 9:40 -- 22. Organic Reactions and Interactions in Solution. W. L. JORGENSEN 10:15 -- 23. Theoretical Modeling of Stereoselectivities of Diels-Alder Cycloadditions. K. N. HOUK 10:50 -- 24. The Growth of Computational Chemistry in the Pharmaceutical Industry. P. GUND 11:15 -- 25. Award Address-ACS Award for Computers in Chemistry sponsored by Digital Equipment Corporation. Molecular Modeling and Experimental Organic Chemistry. W. C. STILL, J. MACNEILLE, D. CHODOSH Computational Analytical Chemistry -Co-Sponsored by Analytical Chemistry Division - Tuesday Afternoon Organizers - Dr. Mark Schure, Rohm and Haas, 727 Norristown Rd., Spring House, PA 19477, 215-641-7854, rs0ums@rohmhaas.com. Professor Gary Small, Dept. of Chemistry, Ohio University, Athens, Ohio 45701-2979, 614-593-1748, small@helios.phy.ohiou.edu Presider - Dr. Mark Schure, Rohm and Haas, 727 Norristown Rd., Spring House, PA 19477, 215-641-7854, rs0ums@rohmhaas.com. 1:50 -- Introductory Remarks. M. SAVAGE 2:00 -- 26. Modeling Enantioselective Binding in Chiral Chromatography. K. B. LIPKOWITZ 2:40 -- 27. Insights Into Protein Ion-Exchange Retention Through Molecular Modelling of Protein Adsorption. L. Haggerty, C. M. Roth, B. J. Yoon, A. M. LENHOFF 3:20 -- 28. Computer Simulation of Electrophoresis of Polyelectrolytes. M. MUTHUKUMAR 4:00 -- 29. Computers in Chemistry/Analytical Computer Simulation of the Bonded-Phase/Solvent System Used in HPLC. M. R. SCHURE Computational Analytical Chemistry -Co-Sponsored by Analytical Chemistry Division - Wednesday Morning Organizers - Dr. Mark Schure, Rohm and Haas, 727 Norristown Rd., Spring House, PA 19477, 215-641-7854, rs0ums@rohmhaas.com. Professor Gary Small, Dept. of Chemistry, Ohio University, Athens, Ohio 45701-2979, 614-593-1748, small@helios.phy.ohiou.edu Presider - Professor Gary Small, Dept. of Chemistry, Ohio University, Athens, Ohio 45701-2979, 614-593-1748, small@helios.phy.ohiou.edu 9:00 -- 30. Propagation of Uncertainty in Equilibrium Speciation Calculations. S. E. CABANISS 9:20 -- 31. The Signature Program: A Computer Tool to Generate Molecular Models from Analytical Data. J. FAULON, J. P. Mathews, G. A. Carlson, P. G. Hatcher 9:40 -- 32. Constrained Learning Algorithms for Backpropagation Neural Networks. P. DE B. HARRINGTON, 10:20 -- 33. Application of High-Resolution Computer Graphics to Pattern Recognition Analysis. B. K. LAVINE, A. B. Stine 11:00 -- 34. Detection of Volatile Organic Compounds by Direct Analysis of Interferogram Data from FTIR Remote Sensing Measurements. G. W. SMALL NMR Calculation and Simulation - Wednesday Afternoon Organizer/Presider - Dr. Angela M. Gronenborn, Laboratory of Chemical Physics, Building 2, Rm 123, N.I.H., Bethesda, MD 20892, 301 496-0782, gronenbo@vger.niddk.nih.gov 2:00 -- 35. Computer Simulations of High-Resolution NMR Spectra. S. A. Smith, W. E. Palke, J. T. GERIG 2:20 -- 36. Chemical Shifts in Proteins and Nucleic Acids. E. OLDFIELD, A. de Dios, J. Pearson 2:50 -- 37. Total Automation of Data Reduction of Complex N-Dimensional NMR Spectra. G. C. LEVY, G. W. Jeong, K. Wang, S. Wang, P. N. Borer 3:20 -- 38. Automated and Interactive Tools for Assigning 3D and 4D NMR: Application to Interleukin-4 and hnRNP A1. D. S. GARRETT, R. Powers, P. Lodi, A. M. Gronenborn, G. M. Clore 3:40 -- 39. New Directions in Protein Structure Refinement. D. A. CASE 4:10 -- 40. Less is More: A Simple Method for Determining Overall Protein Fold From NMR Distance Restraints. J. C. HOCH, A. S. Stern Posters - at Exposition - Wednesday Afternoon 2-4PM Organizer - Dr. Philip D. Kutzenco, Cytec Industries, A Business Unit of American Cyanamid Company, 1937 West Main Street, Stamford, CT 06904-0060, 203 321-2377, kutzenco@cyanamid.com 41. A Compact Basis Set for the Ab Initio Calculation of Nonlinear Optical Coefficients. A. T. YEATS, D. S. Dudis 42. Ground and Excited States of Linear Poly(Phenyl)Quinoidal Oligomers. R. G. PETSCHEK, S. Trohalaki, D. S. Dudis, A. T. Yeates 43. Vibronic Contribution to Static Molecular Polarizabilities. G. P. DAS, A. T. Yeates, D. S. Dudis 44. Semi-empirical and Ab Initio Calculation of Degree-of-Non-Planarity of Nitrosamines, Amides and Other Amines. M. E. ZANDLER, S. Blumenshine 45. A New Approach to the Rapid Calculation of Molecular Electrostatic Potentials. Comparison of AM1 and Ab Initio HF/6-31G* Results. G. P. FORD, B. Wang 46. Applications of Infinite Order, Arbitrary Shape Reaction Field Model: Solvation Effects in Ab Initio Quantum Chemistry. J. B. FORESMAN, K. B. Wiberg, M. J. Frisch 47. Molecular Orbital Study of Sulfur Mustard and its Reactions with Hydroxide Anion. W. H. DONOVAN, G. R. Famini 48. Predicting Oxidation Similarities Between VX and Potential Simulants by Semiempirical Orbital Calculations. G. R. FAMINI, P. W. Bartram 49. Use of Symmetry in Semiempirical Calculations. J. J. P. STEWART 50. Keto-Enol Equilibria: An Investigation by Molecular Mechanics and Mopac Calculations. B. H. NORDSTROM 51. Ab Initio Calculation of Molar Volumes: Comparison with Equipment and Use in Solvation Models. M. W. WONG, K. B. Wiberg, M. J. Frisch, R. Leung-Toung, Curt Wentrup. General Computational Chemistry - Thursday Morning Organizer - Dr. Philip D. Kutzenco, Cytec Industries, A Business Unit of American Cyanamid Company, 1937 West Main Street, Stamford, CT 06904-0060, 203 321-2377, kutzenco@cyanamid.com Presiders - Dr. Philip D. Kutzenco, Cytec Industries, A Business Unit of American Cyanamid Company, 1937 West Main Street, Stamford, CT 06904-0060, 203 321-2377, kutzenco@cyanamid.com. Dr. Karen, D Rappaport, Hoechst Celanese Corporation, 86 Morris Avenue Summit, NJ 07901, 908 522-7868, kdr@rlmtc.enet.hcc.com 8:20 -- 52. A CNDO/2 Treatment of Some Substituted Amides: Dipole Moment of the Amide Group. P. M. REDDY, V. Kumar, L. S. Rao 8:40 -- 53. Electron Densities in Comparative Molecular Field Analysis. R. J. VAZ, D. E. Patterson 9:00 -- 54. Calculation of Electron Affinity. S. H. HILAL, L. A. Carreira, C. M. Melton, S. W. Karickhoff 9:20 -- 55. Laser Plasmas in Optical Emission and Elemental Mass Spectrometry: Opportunities and Limitations. V. MAJIDI, M. Joseph, N. Xu, M. Owens 9:40 -- 56. Quantum Monte Carlo Evaluation of Electron Tunneling in Proteins. W. A. GLAUSER, W. R. Brown, W. A. Lester 10:00 -- 57. Computational Investigation of van der Waals Attractions Between Rigidly Constrained Groups. W. A. GLAUSER, D. M. Ferguson, T. Metzger 10:20 -- 58. Machine Learning in Conformational Analysis: Mouse III. D. P. DOLATA, P. Walters 10:50 -- 59. Conformational Search of Transition States. D. P. DOLATA, M. T. Stahl 11:20 -- 60. An Evaluation of Two Procedures for Selecting Starting Conformations for Energy Minimization of Peptides. R. B. Davidson, S. S. ZIMMERMAN 11:40 -- 61. Studies of the Activity of a Winter Flounder Antifreeze Polypeptide via Molecular Dynamics Simulations and Docking Calculations. S. M. MCDONALD, P. Clancy, J. W. Brady -- Sincerely, Thomas Pierce, thpierce@rohmhaas.com or rs0thp@rohvm1 Observation - Network Computing is Computer Slavery. Official Disclaimer:"The opinions expressed are those of the writer and not the Rohm and Haas Company." From shepard@dirac.tcg.anl.gov Fri Jan 29 09:07:15 1993 Date: Fri, 29 Jan 93 15:07:15 CST From: shepard@dirac.tcg.anl.gov (Ron Shepard) Message-Id: <9301292107.AA13616@dirac.tcg.anl.gov> To: chemistry@ccl.net Subject: excited states friedman@tammy.harvard.edu (Dawn Friedman) writes: > From the silence on the subject I gather that there _is_ no way to force >Gaussian 90 to produce a wavefunction with a given >1) symmetry, or >2) excited state. > That is, there are several ways to coax it -- guess=lowsym will lower the >orbital symmetries "but not necessarily the wavefunction", and reordering the >orbitals on the initial guess (pair-switching) may produce a particular >excited state, but then again it may not; and specifying quadratic convergence >may induce Gaussian to stick with the orbital occupancies you want, but not >always. In my particular case, Gaussian has declined to heed my polite >suggestions about symmetry and state -- not consistently, but here and there >along the reaction path and correlation diagram I'm exploring. > > I have a few questions. The first is relayed from my advisor: > >1) Why doesn't Gaussian allow you to specify wavefunction state and symmetry >explicitly, rather than as a series of hints? > >2) What package is being used by folks on the list who do excited states and >calculate the relative energies in correlation diagrams? Is there a package >out there that doesn't have its own agenda about state and symmetry? > >3) If there's no answer to 1) and 2), then has anyone else run into this >problem? > > --Dawn OK, I'm willing to get into this, but lets keep it friendly... If by excited state you mean the lowest state of a particular symmetry, then you have lots of options. HONDO, GAMESS (US or UK), MELD, ACES, etc. I think GAUSSIAN is the exception rather than the rule in treating spatial symmetry explicitly, and that is a primary requirement for these cases. However, if you mean a general excited state, not necessarily the lowest of its symmetry, then you probably have to use a CI method. If you are interested in reaction paths or global potential energy surfaces, you might want to explore multireference CI or general selected-CI methods. These are the most general, and for surfaces the most accurate, but also probably the most expensive. Of course I will mention COLUMBUS, but also GAMESS, MELD, MOLPRO, the MOLECULE/SWEDEN codes, and MRDCI should be included. There are also other selected-CI methods that should be considered. All of these have advantages and disadvantages. It depends on what kind of questions you are asking as to which is the best choice. -Ron Shepard shepard@tcg.anl.gov From sliu@anchr1.chm.anl.gov Fri Jan 29 10:47:38 1993 Date: Fri, 29 Jan 1993 16:47:38 -0600 From: sliu@anchr1.chm.anl.gov Message-Id: <9301292247.AA12335@anchr1.chm.anl.gov> To: chemistry@ccl.net Subject: computer, general Hello Netters, I am using an IBM RS/6000 computer under both UNIX and X-windows. I am trying to view PostScript file on screen. Is there any simple way to do it? Thanks in advance. Frank Liu Argonne National Laboratory ‾