From young@jschem.korea.ac.kr Tue Feb 11 00:22:21 1997 Received: from jschem.korea.ac.kr for young@jschem.korea.ac.kr by www.ccl.net (8.8.3/950822.1) id XAA09826; Mon, 10 Feb 1997 23:24:47 -0500 (EST) Received: from lead.korea.ac.kr (lead.korea.ac.kr [163.152.39.243]) by jschem.korea.ac.kr (8.8.3/8.7.3) with SMTP id NAA09156 for ; Tue, 11 Feb 1997 13:28:08 GMT Message-ID: <32FFF49B.1AF6@jschem.korea.ac.kr> Date: Tue, 11 Feb 1997 13:25:00 +0900 From: HyunSoo Kim X-Mailer: Mozilla 3.0Gold (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: How can I buy ZINDO-SOS? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I wanna get ZINDO version for Sum-Over-States(SOS) calculations of hyperpolarizabilities. How can I buy ZINDO-SOS? I've heard about ZINDO, which can produce UV/VIS spectrum. But I hope to get ZINDO which can also calculate hyperpolarizabilities through SOS method. Thanks for advance. Korea University Department of Chemistry Physical Chemistry Lab HyunSoo Kim From Lysakowski@aol.com Tue Feb 11 01:22:20 1997 Received: from emout12.mail.aol.com for Lysakowski@aol.com by www.ccl.net (8.8.3/950822.1) id BAA10392; Tue, 11 Feb 1997 01:20:48 -0500 (EST) From: Received: (from root@localhost) by emout12.mail.aol.com (8.7.6/8.7.3/AOL-2.0.0) id BAA05782; Tue, 11 Feb 1997 01:18:03 -0500 (EST) Date: Tue, 11 Feb 1997 01:18:03 -0500 (EST) Message-ID: <970211011803_-1542600196@emout12.mail.aol.com> To: rich@teamscience.com cc: INTERFACE-L@fs4.in.umist.ac.uk, Science_direct@t-online.de, lims@gov.on.ca, CHMINF-L@iubvm.ucs.indiana.edu, MOL-DIVERSITY@listserv.arizona.edu, ISISFORUM-L@mdli.com, chemistry@www.ccl.net, Analysis-L@fs4.in.umist.ac.uk, hyperchem@hyper.com, methods@net.bio.net, methods@daresbury.ac.uk, piug-l@derwent.tecc.co.uk, chemind-l@derwent.tecc.co.uk Subject: SEARLE/MONSANTO JOINS ELECTRONIC NOTEBOOKS CONSORTIUM Dear Colleague, Electronic notebooks and collaborative computing systems are vitally important for forwarding current progress in science and technology. Please forward this to all technical or business persons in your enterprises with a need to know about this important global activity. Thank you. ====================================================================== FOR IMMEDIATE RELEASE: 02/07/96 Contact: Dr. Rich Lysakowski, Executive Director The Collaborative Electronic Notebooks Systems (CENS) Consortium 8 Pheasant Avenue Sudbury, Massachusetts USA 01776 phone: 508-443-4771; fax: 508-440-9798; e-mail: rich@teamscience.com ================================================================= SEARLE/MONSANTO JOINS ELECTRONIC NOTEBOOKS CONSORTIUM TO DEVELOP SYSTEMS TO PROTECT AND MANAGE INTELLECTUAL PROPERTY RECORDS FOR R&D FOUNDING MEMBERSHIP NOW COMPLETE FOR GLOBAL R&D SYSTEMS CONSORTIUM THE ELECTRONIC NOTEBOOKS CONSORTIUM COMPLETES FOUNDING MEMBERSHIP BOSTON, MA -- The Collaborative Electronic Notebook Systems (CENS) Consortium recently named ten major international corporations as Founding Members, including Bristol-Myers Squibb, Dow Chemical Company, HB Fuller, Rohm and Haas, and Searle/Monsanto. The goal of the Consortium is to influence the creation and design of industrial-strength software and standards for R&D and testing lab applications. Its primary focus is on R&D Team Computing Systems, including hardware and software for basic electronic recordkeeping, project data management and collaboration, and interfacing tools for integrating common laboratory data types and instruments, and specifically, collaborative electronic lab notebooks. The Consortium is focusing on the needs of end users, including chemists, biologists, materials scientists, engineers, and their affiliated patent attorneys, records managers, corporate intellectual property staff, and others who sometimes spend twenty percent or more of their time now working with paper records throughout the life cycle of those records. Archie Campbell, Executive Director of Chemical Sciences at Searle/Monsanto explains "The advantage of being a part of the Consortium is that it gives us access to the group's decades of industrial experience, as well as the expertise to use that experience as a tool to help our own teams achieve peak performance. By giving our teams rapid access to diverse information, the Consortium will help our company reach the greatest possible synergy among our scientists." The Consortium's component-based software and hardware architectures are being designed to include modules to support scientists working in combinatorial chemistry, high-throughput screening, genetics, toxicology, analytical chemistry, materials science, agrochemical, environmental, and other types of testing and R&D laboratories. "Good systems at reasonable prices" is the mantra bringing members and vendors to the Consortium. "Building on top of well-tested, industry- leading hardware and software platforms for groupware, document management, and the Web, rather than building from scratch, will let the consortium deliver things quickly and cost effectively," says Dr. Rich Lysakowski, Consortium Executive Director and a principal of TeamScience, the firm leading and managing the Consortium. "We are emphasizing the use of forward-looking tools and open standards such as CORBA, Java, JavaBeans, ActiveX, and the World Wide Web in all of our lab and R&D modules." A major technical goal of the consortium is to pull together the necessary existing technology pieces and use them in the right combinations to satisfy various common requirements while, at the same time, establishing more software standards for open, integrated systems for R&D and testing laboratories. Software vendors selected by the Consortium will build object-oriented, client/server and middleware modules and applications for collaborative electronic notebooks and other R&D applications to meet the diverse needs of members at reasonable prices. Hardware vendors chosen by the Consortium will build specialized hand-held, PDA devices, portable notebooks, and servers for running the new electronic recordkeeping protocols. The Consortium is pooling the resources of major end-user corporations to create legally-acceptable systems and applications for R&D intellectual property protection and management. It has started defining practical procedures, protocols, and standards that meet all the major legal and regulatory requirements for open systems that manage electronic records in accurate, trustworthy, reliable ways. The Consortium is building on the work of the Electronic Records Consortium (ERC), the American Intellectual Property Law Association (AIPLA), the U.S. FDA, PTO, the University of Pittsburgh and other recent research projects done by agencies in Europe, Asia, and Australia. "We are focusing heavily on securing intellectual property electronically, in ways that are equal or better than paper systems," adds Dr. Lysakowski. "Consortium Members receive detailed engineering specifications, procedures, benchmarks and statements of best practices, plus supporting documentation for trustworthy and reliable electronic recordkeeping and records management. These deliverables will help large companies to transition successfully to fully electronic recordkeeping systems. What we are doing is generally useful to all major corporations and organizations that want to use electronic records." "The Consortium also increases our efficiency by allowing us to be a part of a single voice which interacts with multiple vendors and regulatory agencies," concludes Archie Campbell of Searle/Monsanto. "Without the Consortium, these issues would be much harder to address." The Consortium has now begun recruiting standard members and vendor members as it moves into the next phase of operations. Companies interested in becoming Consortium Members, or seeking for more information on TeamScience, Inc., should contact: Dr. Rich Lysakowski, Consortium Executive Director, The Collaborative Electronic Notebook Systems Consortium 8 Pheasant Avenue, Sudbury, MA 01776. E-mail: rich@teamscience.com, Tel: 508-443-4771. Fax: 508-440-9798. G.D. Searle, a wholly owned subsidiary of the Monsanto Company, develops, manufactures, and markets prescription pharmaceuticals and other healthcare solutions worldwide. Its mission is to bring to the market innovative, value-added healthcare products that satisfy unmet medical needs. Based in Skokie, Illinois, USA, Searle currently operates administrative offices in 34 countries and manufacturing plants in 12 locations worldwide. TeamScience, Inc. is the leading international firm in scientific software technical and market research, engineering, training, and publishing. With headquarters in Sudbury, Massachusetts, USA, TeamScience focuses on consortia and partnerships to deliver scientific applications of groupware, electronic notebooks and records management systems, document management, LIMS, and instrument interfacing systems and standards. # # # Please pardon any duplicates due to multiple subscriptions or duplication in mailing lists. From toukie@zui.unizh.ch Tue Feb 11 05:22:23 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id FAA12334; Tue, 11 Feb 1997 05:10:35 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA08766; Wed, 12 Feb 1997 11:15:50 +0100 Message-Id: <1.5.4.32.19970211101200.0066d2c4@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 11 Feb 1997 11:12:00 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Seeking gas-phase heat of formation values Dear Colleagues; I am seeking experimental gas-phase heat of formation values for the following compounds: o-trifluoromethyltoluene o-(methylthio)toluene o-isopropoxytoluene o-phenoxytoluene o-ethyltoluene o-n-propyltoluene o-n-butyltoluene o-isopropyltoluene o-cyanotoluene I have been unable to find these values either in reference books or from http://webbook.nist.gov/chemistry/. If anyone out there has experimental values for any of the above compounds, kindly send me the values and indicate the reference from which they were obtained (or if it is unpublished data from your own laboratory). Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From toukie@zui.unizh.ch Tue Feb 11 05:22:30 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id FAA12394; Tue, 11 Feb 1997 05:17:45 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA08825; Wed, 12 Feb 1997 11:23:15 +0100 Message-Id: <1.5.4.32.19970211101924.00667048@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 11 Feb 1997 11:19:24 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Seeking gas-phase heat of formation values Dear Colleagues; I am seeking experimental gas-phase heat of formation values for the following compounds: o-trifluoromethyltoluene o-(methylthio)toluene o-isopropoxytoluene o-phenoxytoluene o-ethyltoluene o-n-propyltoluene o-n-butyltoluene o-isopropyltoluene o-cyanotoluene I have been unable to find these values either in reference books or from http://webbook.nist.gov/chemistry/. If anyone out there has experimental values for any of the above compounds, kindly send me the values and indicate the reference from which they were obtained (or if it is unpublished data from your own laboratory). Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From tj@eecs.uic.edu Tue Feb 11 14:22:48 1997 Received: from mail.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.8.3/950822.1) id NAA19883; Tue, 11 Feb 1997 13:24:47 -0500 (EST) Received: from ernie.eecs.uic.edu (tj@ernie.eecs.uic.edu [131.193.41.33]) by mail.eecs.uic.edu (8.7.5/8.7.5) with ESMTP id MAA20919 for ; Tue, 11 Feb 1997 12:25:18 -0600 (CST) From: tj ODonnell Received: (tj@localhost) by ernie.eecs.uic.edu (8.6.10/8.6.10) id MAA12434 for chemistry@www.ccl.net; Tue, 11 Feb 1997 12:25:12 -0600 Message-Id: <199702111825.MAA12434@ernie.eecs.uic.edu> Subject: Free PS390 To: chemistry@www.ccl.net (CCL) Date: Tue, 11 Feb 1997 12:25:12 -0600 (CST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit There is an Evans and Sutherland PS390 color computer graphics terminal available for free. It requires connection to a host - usually a VAX or UNIX box. It is located at Searle in Skokie, IL (outside Chicago) You would have to come pick it up or make arrangements to have it picked up. If you are interested, Contact Dale Spangler at Searle via email dpspan@searle.monsanto.com From echamot@xnet.com Tue Feb 11 17:46:45 1997 Received: from mail.xnet.com for echamot@xnet.com by www.ccl.net (8.8.3/950822.1) id QAA21735; Tue, 11 Feb 1997 16:37:47 -0500 (EST) Received: from echamot.xnet.com by mail.xnet.com (8.8.5/XNet-2.1R) with SMTP id PAA16114; Tue, 11 Feb 1997 15:37:40 -0600 (CST) Message-ID: Date: Tue, 11 Feb 97 15:37:01 CST From: "Ernest Chamot" Subject: Re: CCL:crystal packing calculations and programs To: "Douglas A. Smith Ph.D." , CHEMISTRY@www.ccl.net X-Mailer: VersaTerm Link v1.1.6 Hi Doug, Your question: >Can one reasonably start from a high quality ab initio calculation on a >single molecule (gas phase) and use that structure to pack a crystal? If >one does, what is the likelihood of getting the crystal structure correct? Generated an interesting discussion on the CCL, and is closely related to Hans-Christoph's query: > Based on X-ray data, I'm interested in intermolecular interaction >energies in order to rationalize specific packing effects. So I'd like to add my experience to the discussion. So far as correctly representing intermolecular interaction energies, this is not likely to be as simple as it seems. In fact, depending on your system, molecular mechanics simulations are likely to work much better than quantum mechanics simulations, unless you include diffuse functions in the wavefuntions. As an extreme example, I've tried modeling some charge transfer compounds, where you might expect the intermolecular interaction be dominated by the electronics, hence better modeled with an electronic method than with a force field. If you try to find a stable geometry for the quinhydrone of tetramethyl benzoquinone, for instance, and start with the known X-ray crystal structure, both AM1 and PM3 attempted geometry optimizations tend to just blow the two molecules apart, as does MM2. The Sybyl force field does find a stable geometry, but with a lateral displacement as well as the initial longitudinal displacement. The charge transfer complex between phenolthiazine (PTZ) and tetracyanoquinone (TCNQ) responds similarly: the X-ray crystal structure shows the two molecules to be about 3.4 A apart, but with AM1 or MP3 calculations they just separate, and an INDO/1 geometry "optimization" bonds them together! These calculations may handle the electronics, but they are otherwise seriously deficient in handling the long range intermolecular interactions. I expect ab initio methods to have the same problem unless you include diffuse functions. Interestingly, if you model either system as an excited singlet, both AM1 and PM3 find stable geometries with the molecules parallel and a reasonable separation for a charge transfer complex. I'm not sure whether this is an artifact, or whether it may be a legitimate representation of what's going on in the crystal. Does anyone have any thoughts on this? With the PTZ-TCNQ pair, MM2 does find a stable geometry with the two molecules parallel, and Sybyl not only finds a stable geometry, but gets them centered above each other as well. This brings me to the second problem, that has already been pointed out by Mike Kotelyanskii: >the molecular conformation in vacuum can be very different from it's >in the crystal, unfortunately I cannot come up with an examples right now The molecules are stabilized differently in a crystal than in an isolated complex, so that not only is a different conformation possible, but a different intermolecular alignment will be preferred as well. In the case of the charge transfer compounds I just mentioned, the X-ray crystal structures show the molecules flat and parallel (as one would expect), but offset longitudinally relative to each other. One half of each molecule overlaps with a molecule in the layer below it in the crystal, and the other half overlaps with a molecule above it! Accordingly, you may be able to model an intermolecular interaction, but if you are going to reproduce the alignment observed in a crystal, I believe you will need to do as you suggest: >Or does one need to perform ab initio calculations in the periodic solid >(e.g., CRYSTAL 95 calculations) before performing crystal packing? Good luck. EC --- Ernest Chamot Chamot Labs, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 (630)637-1559 echamot@xnet.com http://www.xnet.com/~chamotlb