From schuetz@iacrs2.unibe.ch Thu Apr 22 12:11:42 1993 From: schuetz@iacrs2.unibe.ch (Martin Schuetz) Message-Id: <9304220811.AA24725@iacrs2.unibe.ch> Subject: Visualization of MOPAC MO's... To: CHEMISTRY@ccl.net Date: Thu, 22 Apr 1993 10:11:42 +0200 (DFT) Can someone on the net please tell me if there is a public domain program available from any anonymous ftp archive, which allows the visualization of MOPAC molecular orbitals. I'am quite sure that there was already a discussion about this in this mailing list...sorry, if it's a FAQ ... Thanks... -- Martin Schuetz Phone: +41 31 65 42 40 Institute for Physical Chemistry FAX: +41 31 65 44 99 University of Berne Switzerland schuetz@iacrs2.unibe.ch From UDIM018@FRORS31.bitnet Mon Apr 22 08:15:40 1993 Message-Id: <199304221054.AA02086@oscsunb.ccl.net> Date: 22 Apr 93 12:15:40 EDT From: Subject: G92 on a 486, still more clarifications needed To: chemistry@ccl.net E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home) FAX 33-1-44-27-41-17 (lab);44-27-38-66(University) e-mail UDIM018 at FRORS31.BITNET Dfor avid Moses' confirmation of the $600 price a G92-windows 486 version is welcome. BUT for USA based e-mailers and my own, additional clarification of the recommended configuration is still needed. It is the $3000 figure which is questioned? I contacted a friend in the USA on this (who actually has an business in constucting PCsfrom components) and his comment was -----. "The $3000 mentioned in theGaussian was not tout compris but their estimate (a bit optimistic I think) for what a mail order 486 would cost that could run Gaussian. I doubt you could do anything serious on a $3000 machine. They say you need 100 Mb free space + 60 for the program. We can't do beans in 100 Mb of scratch. I would say you need at least a 1 Gb disk and 32 Mb of memory. If you can get that for $3000 (with the rest of the machine), (also a tape backup) you are getting an incredible deal. 32 Mb of good memory costs about $1200 wholesale and a 1 gb drive about 1500. I would say $5k is more reasonable for a properly configured machine" We run G92 on workstations in this configuration. But a reasonable estimate of the cost of doing something reasonable is necessary for those who outside the "loop" (thank you George Bush). Former eastern block, Russia, and many other countries are tied into PCs currently, visiting colleagues are use to PC operating systems and and have a lot PC software. Those who pass by here use to using PCs complain about Unix environments and would prefer doing things on their PCs. Informing them on what more they really need to run G92, Games, Spartan, Hondo8 and semiempirical (AMPAC 4, MOPAC) or whatever will be of service. We also still need the low end workstation timings on the examples Moses shows, the Cray times were interesting, a Cray engineer here in France showed G92 running about 40 times faster than our RS/6000 32OH but something more specific comparing a HP735, RS/6000 something would be useful too with regard to the 486 times. The timings allow outside the USA people to estimate the local cost competitiveness of remaining with PCs or getting workstation Unix operating system. One of the cost estimate features is the G92 on a 486 at $600 vs. $2000 on a RS/6000 is a significant incitation to remain in the PC mode. That is the only thing which will be cheaper, the $5000 in the USA will be more outside the USA, though I don't know how much the Taiwanese machines undercut US suppled machines. I'll leave it to others in the real know to now supply the information. From jaeric@mtcamm.monsanto.com Thu Apr 22 02:59:49 1993 From: Jon A. Erickson Message-Id: <9304221259.AA21933@mtcamm.monsanto.com> Subject: Re: Request for ZNDO information To: chemistry@ccl.net (OSU Comp. Chem. List) Date: Thu, 22 Apr 93 7:59:49 CDT > Could anyone please post or email on any information about the ZNDO/ZINDO? > program. Reference etc. It is my understanding that it uses d orbitals in > semi-empirical calculations. > > Thanks. > > Charles G James > Chemistry Department > University of North Carolina at Asheville. > One University Heights > Asheville, NC 28804-3299 > > Phone: 704-251-6443 > > james@unca.edu ZINDO: M.C. Zerner, Dept. of Chem., U. of Florida, Gainsville, FL 32611 I think ZINDO contains the INDO/S Hamiltonian, which is parameterized for transition metals (d orbitals). -- ################################################################ # Jon Erickson e-mail: jaeric@mtcamm.monsanto.com # # Monsanto Company, U3E phone: (314) 694-1511 # # 800 N. Lindbergh Blvd. # # St. Louis MO, 63167 # # # # What is a magician but a practising theorist? # # -- Obi-Wan Kenobi # ################################################################ From kate_holloway@merck.com Thu Apr 22 10:44:25 1993 Message-Id: <199304221345.AA04420@oscsunb.ccl.net> Date: 22 Apr 1993 09:40:47 U From: kate_holloway@merck.com Subject: Symposium announcement and To: chemistry@ccl.net Subject: Symposium announcement and Call for_ ------------------------------------------ Application of Computer Aided Molecular Design in Chemicals, Materials and Pharmaceuticals American Chemical Society Meeting San Diego, CA March 13-18, 1994 Purpose: To highlight recent applications of CAMD where modeling contributed to solving a chemical problem of commercial or academic interest. Emphasis will be placed on design and development of new chemicals, materials or pharmaceuticals. Format: The organizers particularly encourage presentations structured as case studies. We also solicit papers which describe general approaches for applying computational chemistry to new product design. Application areas of interest include, but are not limited to: materials, polymers, pharmaceuticals, agricultural chemicals and catalysis. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (March 13-18) 1994 meeting of the American Chemical Society in San Diego, CA. An ACS Symposium Series book is planned for publication in conjunction with the symposium. Submit a tentative title to one of the symposium organizers by September 30, 1993 if you plan to contribute to the book. Earlier submission is encouraged in order to allow timely publication. Abstracts for presentations will be accepted until the regular divisional deadline of December 1, 1993. Organizers: Chuck Reynolds Kate Holloway Rohm and Haas Company Bldg. 42-3 727 Norristown Road Merck Research Laboratories Spring House, PA 19477 West Point, PA 19486 Phone: (215) 283-2315 Phone: (215) 652-7425 FAX: (215) 641-7857 FAX: (215) 652-6913 rs0chr@rohmhaas.com kate_holloway@merck.com From rwoods@biop.ox.ac.uk Thu Apr 22 16:17:19 1993 Date: Thu, 22 Apr 1993 15:17:19 +0100 From: rwoods@biop.ox.ac.uk To: chemistry@ccl.net Message-Id: <0096B6A9.AE748B00.17520@biop.ox.ac.uk> Subject: Hydrogen Bond Energy of MeOH...H2O Hi Netters, I am looking for a reference to the experimental dimer geometry and energy for the methanol (acceptor) ... water (donor) hydrogen bond dimer. At the HF/6-31G** level (without BSSE correction) I calculate an energy of 5 kcal/mol at an O...H separation of about 2 Angstroms. This seems reasonable, considering the values for water dimer. However, I chose a non-experimental geometry. Any assistance will be appreciated. Rob Woods Robert J. Woods, Ph.D. Glycobiology Institute Department of Biochemistry University of Oxford South Parks Road Oxford, OX1 3QU From d3e102@ames.pnl.gov Thu Apr 22 04:21:20 1993 Date: Thu, 22 Apr 93 11:21:20 -0700 From: d3e102@ames.pnl.gov Subject: Benchmark Info. Available To: chemistry@ccl.net Message-Id: <9304221821.AA07611@ames.pnl.gov> Recently, in regard to the availability of Gaussian on high-end PC's, someone mentioned that it would be helpful to have comparative information available on the relative performance on other machines. Here in the MSRC we have just completed a benchmark study of Gaussian 90 and 92, as well as many other popular ab initio packages (GAMESS-US, GAMESS-UK, HONDO, DISCO, MOLPRO and ACES II). We examined their respective performance in terms of CPU time and wall clock time on a variety of machines, including workstations from Sun, HP, IBM and SGI, as well as large machines like a Cray Y-MP and a C90. In an attempt to avoid skewing the results towards one particular type of calculation, we included 5 different molecules (ranging from small, with high symmetry to large with little or no symmetry). Among the methods examined were RHF (conventional and direct), UHF, MP2 (conventional and direct), MP4, gradients and hessians for RHF and MP2, CISD, CCSD, QCISD and CASSCF. A small amount of information was included on the recently introduced DEC Alpha workstations. Lastly, there is a reference to several density functional programs which we have also benchmarked, using some of the same molecules and similar quality Gaussian basis sets. This information is contained in a Pacific Northwest Labs technical report which is slowly winding its way through clearance. We will make it available to anyone requesting it and a PostScript version will be available for downloading via anonymous FTP. The latter has not yet been set up. People will have to judge the cost effectiveness of workstations vs super- computers vs PCs for themselves. However, I can't help but note that the quantity which is of primary interest to most scientists using these programs is the "time-to-solution". Very fast, very expensive computers are nearly always oversubscribed. This results in lengthy waits in long queues for a chance at the limited resources. Our experience has been that it is often possible for the unemcumbered tortoise to beat the overburdened hare. David Feller Molecular Science Research Center d3e102@pnlg.pnl.gov From d3f012@gator.pnl.gov Thu Apr 22 06:47:52 1993 Date: Thu, 22 Apr 93 13:47:52 PDT From: d3f012@gator.pnl.gov Subject: multiple multiple messages messages To: chemistry@ccl.net Message-Id: <9304222047.AA10876@gator.pnl.gov> I I am am routinely routinely receiving receiving two two copies copies of of each each message message from from the the OSC OSC mail mail list list. Is Is the the problem problem at at the the OSC OSC end end ? ?