From chemistry-request@ccl.net Fri Mar 22 12:24:46 1991 From: leroy@theochem.waterloo.edu (Robert J. Le Roy) Subject: Workstation for Ab Initio Calculations To: chemistry@ccl.net Date: Fri, 22 Mar 91 11:45:11 EST Status: R We have been having very good experience with the Silicon Graphics RISC servers, running both Gaussian-90 and GAMESS (as well as a host of other numerical simulation, scattering theory, and other heavy computations). Running on one (of the 4) CPU of a year-old 4D/340 with 33Mhz CPU's, a large (ca. 850 Mb of scratch) SCF (G-90) calculation which took 100 minutes on a CRAY-XMP, ran in only 300 minutes on our SGI box. I understand that < $20K 1-CPU versions of this machine WITH graphics are now available, and from our experience, they would also be very robust multi-user servers; we are usually running with several background jobs, plus several interactive users using both dumb terminals and X-terminals, and notice no real problems. These machines can also be readily goosed up with cheap memory (e.g., $982.Cdn/8Mb from Kingston) and SCSI disks (ca. $3300.Cdn/1.2Gb) from 3-rd parties. From chemistry-request@ccl.net Fri Mar 22 18:26:40 1991 Date: Fri, 22 Mar 91 16:50:32 CST From: elbert@tc1.chem.iastate.edu (Stephen T. Elbert) To: chemistry@ccl.net Subject: Ab Initio Methods in Quantum Chemistry Symposium Status: R Dear Colleague, Professor Klaus Ruedenberg recently celebrated his 70th anniversary and, in accordance with Iowa State University rules, will retire from teaching next June. Professor Ruedenberg assures us he has no plans to retire from research. To recognize this milestone we are organizing an international symposium in his honor. The symposium will cover ab initio methods in quantum chemistry and will be held at the Gateway Center in Ames, Iowa, May 9-11, 1991. The format will consist of a series of plenary lectures each day and poster sessions Thursday and Friday evenings. Weather permitting, there will be an outing to the nearby Ledges State Park Saturday afternoon, to be followed by a banquet Saturday evening. A welcoming reception will be held Wednesday evening. Talks will cover applications as well as theory. The registration fee is $180 before April 1. More information may be obtained via anonymous ftp from chem1.Chem.IaState.edU (129.186.201.16) in directory pub/symposium. Sites without ftp capability should send requests to elbert@tc1.chem.iastate.edu or elbert@alisuvax.bitnet. Information is available in either PostScript or ASCII form so please specify your preference. The speakers and the titles they have supplied so far are: Jan Almlof Ernest R. Davidson "QDVARPT Calculations for Hydrogen Bonded Dimers" Thom H. Dunning, Jr. William A. Goddard III Mark S. Gordon "Structure, Bonding, and Reactivity in Organometallic Chemistry" Nicholas C. Handy "Analytic Derivative Theory" A. Doug McLean Wilfried Meyer Robert G. Parr John A. Pople "The Computation of Molecular Energies" Peter Pulay "Geometry Optimization and Correlation Energy Calculations in Large Molecules" Bjorn Roos C. C. J. Roothaan Henry F. Schaefer III "Cyanomethylene and Benzyne: Is it Possible to Escape from the Tar Baby?" H. Bernard Schlegel W. H. Eugen Schwarz "Chemical Bonding in Relativistic Quantum Chemistry" Peter R. Taylor "Atomic Correlation and Molecular Binding Energies" H.-Joachim Werner "Accurate Potential Energy Surfaces for Elementary Chemical Processes" The plenary sessions will be chaired by the following former students and post-docs of Prof. Ruedenberg: Richard Bardo, Clyde Edmiston, Walter England, David F. Feller, Ernest Mehler, Richard Raffenetti, Michael W. Schmidt, David Silver, Otto Steinborn, and Petros Valtazanos. Stephen Elbert Andrew Komornicki Ames Laboratory Polyatomics Research Institute Stephen Elbert Iowa State University 515-294-1307 voice mail Ames Laboratory - USDOE 515-294-3226 FAX elbert@tc1.Chem.IaState.edU 315a Wilhelm Hall elbert@alisuvax.bitnet Ames, IA 50011