From chemistry-request@ccl.net Mon Jan 13 01:48:56 1992 Date: Mon, 13 Jan 92 14:20:19 SST From: Lam Yulin Subject: CONFERENCE ENQUIRY To: Computational Chemistry Group Status: R Hi Folks, Does anybody know when and where the next "World Congress of Theorectical Organic Chemists" (organised by WATOC) will be held? Thanks. Lam Yulin Department of Chemistry National University of Singapore From djh Mon Jan 13 10:47:55 1992 Date: Mon, 13 Jan 1992 09:09:10 -0500 From: djh@ccl.net To: chemistry@ccl.net Subject: administrivia Status: R There's been some problem with mail delivery error messages being broadcast to the chemistry list. If you've had these problems, it should die out of its own accord "real soon now." Please remember to send messages to the appropriate addresses: o Subscribe/unsubscribe requests, or messages directed to Dr. Labanowski or myself go to chemistry-request@ccl.net (this is the only address in which humans are involved) o Automated requests for software, job listings, &c. go to oscpost@ccl.net o Messages meant for all 830 of us go to chemistry@ccl.net Thank you for your patience. Dave Heisterberg From chemistry-request@ccl.net Mon Jan 13 10:54:22 1992 Date: Mon, 13 Jan 92 10:32:37 EST From: To: chemistry@ccl.net Subject: Next WATOC meeting Status: R As of a few months ago, the next WATOC meeting is scheduled for July 18-24, 1993, in Toyohashi, Japan. The general secretary for the meeting is E. Osawa, and the E-mail address given is 'osawa@cochem.tutkie.tut.ac.jp.BITNET', which I suspect should be just 'osawa@cochem.tutkie.tut.ac.jp'. Mike. -- Mike Peterson, U/Toronto Department of Chemistry From chemistry-request@ccl.net Mon Jan 13 12:39:56 1992 Date: Mon, 13 Jan 92 08:43:54 PST From: d3f012@gator.pnl.gov Subject: Argus To: chemistry@ccl.net Status: R Dear Chemists, The response to my request for interest in Argus was overwhelming. I will prepare the program and its documentation for export. I will re-post instructions in a couple of weeks. If you already sent me email, I have kept your response and will automatically put you on the list for receiving the license agreement. I want to make absolutely certain that everyone knows what they are getting and what they are not getting (I would rather be guilty of underselling the program than hyping it). Therefore, I have included, below, an excerpt from the Argus User Manual. ************************************************************************ I. General Capabilities ----------------------- Self Consistent Field (SCF) SCF includes Restricted Hartree-Fock (RHF), Unrestricted Hartree Fock (UHF), Complex RHF (CRHF), and Complex UHF (CUHF). Self Consistent Reaction Field (SCRF) for simulating solvent effects (SCRF for closed shell systems SCF/CI only). Configuration Interaction (CI) and Random Phase Approximation (RPA) Limited to closed shell systems; Single excited configurations; Singlet states only. Geometry optimization INDO1 systems with S,P atomic orbitals. Properties calculations Dipole moments, oscillator strengths (dipole length and dipole velocity), rotary strengths, ZDO and Mulliken atomic charges over atoms or fragments for ground and excited states. Hartree-Fock Classical Molecular Dynamics INDO1 systems with S,P atomic orbitals only. This code is not finished and is still undergoing development and testing; currently is capable of generating energy conserving trajectories. Adding functionality to analyze MD trajectories is under development. HF-MD may not be included in the version you have receive, but should be distributed in the near future. Hamiltonians: INDO1 (spectroscopic and non-spectroscopic) NDDO1 EHT ab initio (STO-NG contracted basis sets) II. Caveats ----------- Argus is an experimental program. It does not have the broad spectrum of features of many of the well known academic and commercial codes. Not all of the options currently work with all Hamiltonians. You will find bugs as well as design decisions you may not like. I've made Argus modular since I often try out certain designs and throw them away several times before settling on a final design. For example, the entire gaussian integrals code is being rewritten. III. Distribution, Continued Development, Support and Policies -------------------------------------------------------------- Argus has a registered copyright. Argus is free. However, you can legally obtain it only under license from Mark Thompson (the Developer). To obtain Argus: first send me electronic mail; I will email you the license agreement which you must sign and mail back to me (by US mail only); then, I will add your name to the list of licensed users and email you the program. Please read the license agreement carefully! I make no guarantees regarding support for Argus. However, Argus is under continuous development at PNL by myself and my collaborators. If you find bugs, I encourage you to notify me (email only please). I will attempt to remedy the bug and will automatically email the corrected code to all licensed users. Updates and bugfixes are legally maintained only by the Developer. The Developer is the only legal source of Argus. New program versions, updates, bug fixes, and all announcements will be made available only to licensed users. It is my policy that computer programs developed, in part, with the aid of tax dollars, should not be commercialized. In recent years, commercial vendors have successfully sequestered much of the major academic software (developed at taxpayers expense) and now one must incur large expense to obtain these codes. This hurts academic science, and I believe it is fundamentally wrong. Argus will continue to be vigorously developed and distributed for free. I hope you find Argus as useful as I have. Enjoy. Mark A. Thompson Sr. Research Scientist Molecular Science Software Group Molecular Science Research Center Battelle Pacific Northwest Laboratories PO Box 999 Mail Stop K1-87 Richland, WA. 99352 Internet email d3f012@pnlg.pnl.gov ************************************************************************ From chemistry-request@ccl.net Mon Jan 13 14:53:39 1992 Date: Mon, 13 Jan 92 14:20:54 EST From: G. Ravishanker To: chemistry@ccl.net Subject: VA09D routine Status: R Hi I am looking for a subroutine (or a set of them) referred to as VA09D, apparantly available in Harwell subroutine library. It uses a variable metric minimization method. Any help is appreciated. Ravi From chemistry-request@ccl.net Mon Jan 13 15:36:57 1992 Date: Mon, 13 Jan 92 14:12:29 CST From: sez@dynachem.cray.com (Steve Zitney) To: chemistry@ccl.net Subject: 1992 AIChE National Meeting - Call for Papers Status: R CALL FOR PAPERS "Parallel Computing" AIChE 1992 Annual Meeting, Miami, Florida Sponsored by the CAST Division, Group 10c Chairman Vice Chairman Dr. Stephen E. Zitney Dr. Anthony Skjellum Cray Research, Inc. Lawrence Livermore National Laboratory 655E Lone Oak Drive 7000 East Avenue, L-316 Eagan, MN 55121 Livermore, CA 94550 TEL: (612) 683-3690 TEL: (415) 422-1161 FAX: (612) 683-3099 FAX: (415) 415-2993 E-mail: sez@cray.com E-mail: tony@lll-crg.llnl.gov With the development of faster computers and new architectures that enable parallel processing, computational chemical engineering is in the state of rapid development. This session will focus on new developments in the use of shared and distributed memory supercomputers, massively parallel systems, and distributed networks of machines to solve large-scale chemical engineering problems. Topics of particular interest include new applications of parallel computing, parallel numerical algorithms, software engineering issues, performance analysis, scientific visualization, and networks and communications.