From rich@teamscience.com Wed Apr 9 03:52:53 1997 Received: from venus.star.net for rich@teamscience.com by www.ccl.net (8.8.3/950822.1) id CAA16783; Wed, 9 Apr 1997 02:49:34 -0400 (EDT) Received: from lysa (lysa.teamscience.com [199.232.114.18]) by venus.star.net (8.8.5/8.7.3) with SMTP id BAA24384; Wed, 9 Apr 1997 01:44:00 -0500 Message-Id: <3.0.32.19970409023758.009cd410@star.net> X-Sender: richlysa@star.net X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Wed, 09 Apr 1997 03:10:03 -0400 To: rich@teamscience.com From: "Rich Lysakowski, Ph.D." Subject: Job openings - Senior Technical and Business Directors Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable TeamScience and the Collaborative Electronic Notebook Systems Association (CENSA) are expanding their technical and business staffs. We have openings for two senior professionals described below. Please reply to the e-mail address or phone number given below. A description of TeamScience and CENSA follow. SENIOR TECHNICAL PROJECT DIRECTOR (Project Leader and Manager) You will lead and manage technical programs and projects for the company. At different times, you will function as a program director and project manager, technology analyst, systems analyst, software engineer, and high-level designer. You will use your strong insight and knowledge of several types of systems to drive new development projects, including groupware, document management, electronic recordkeeping and records management systems, systems design, networked client/server data systems, and application integration tools. RESPONSIBILITIES: Planning, scheduling, managing technical and nontechnical projects and people; managing project phases and review processes; understanding and driving technical issues to resolution; delivering projects per schedule, budget and specification. Managing externally funded projects. Leading multicompany teams of people who are specifying systems and components, and then selecting vendors, and jointly building, testing, deploying, and reporting on systems for quality of fit to needs. Handling communications with member companies' technologists and third-party vendor engineering and marketing teams over which you have no formal control is an important part of the job. EXPERTISE, SKILLS, AND PRODUCT KNOWLEDGE: Strong software engineering and management knowledge and skills in several of the following areas are required: =B7 excellent written and verbal communication skills; =B7 project management, and process management methods and tools; =B7 familiarity with all phases of software engineering and systems analysis lifecycle for product development, including formal requirements analysis and function point analysis methods; =B7 strong skills writing formal technical specifications: requirements documents, functional specifications, high-level design specifications, and testing and validation specifications; =B7 strong conceptualization skills: to design distributed architectures and interfaces, and do object-oriented analysis and design (high-level design; may be some detailed design) =B7 tools and methodologies; SQL database application design, software= coding; =B7 automated client/server system testing and validation tools; =B7 software development tools (e.g., Oracle Developer 2000, Visual Basic, Visual C/C++/J++, Java, System Architect, other similar products); =B7 product knowledge of base platforms for doc. mgmt, groupware, WWW, electronic records and related systems (e.g., NetScape SuiteSpot, Documentum, Interleaf, Digital's LinkWorks, Lotus Notes, Adra/Matrix, NovaSoft's NovaManage, Novell SoftSolutions, etc.); =B7 recent software programming (coding) experience with tools such as C++, Java, Visual Basic, ActiveX, CORBA, or other object standards not required, but will be very helpful in design work and in interacting with programmers on vendor teams; =B7 prefer someone with science background, preferably biology and/or chemistry training; Direct chemical or pharmaceutical R&D laboratory experience will make your job easier; =B7 strong business experience and knowing how to handle vendor issues gracefully and fairly is important; =B7 vendor-independence, neutrality, and unbiased interaction skills are important; =B7 must perform multi-tasking well; must work well and contribute as a team member is key. WORK DIRECTION: The Senior Technical Director works with and under the direction of the Chief Executive Officer, who indicates general assignments, limitations, and priorities. You will independently perform recurring assignments such as conducting technical meetings, writing minutes, and communicating with customers. Some administrative support will be available to assist you. AVAILABILITY FOR EMPLOYMENT: Must be available immediately for onsite work. Full-time within 6 months, could be part-time (3/4 FTE+) time for the first few months. Not available to consultants. SALARY RANGE: $65,000 to $95,000+ per year compensation. Salary depends on experience, qualifications, skills and motivation you bring to the job. Stock options or other ownership options would be made available to the right person with the appropriate level of commitment. =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D SENIOR BUSINESS DIRECTOR (Manager and Planner) You will lead and manage business programs for the company. Your business management and planning responsibilities will include: =B7 plan and execute business projects, and synchronize business and technical projects; =B7 lead vendor evaluation and selection processes (see below); =B7 work with Marketing Communications to design and implement sales and marketing programs to attract new members and vendors; =B7 analyze businesses to understand the impact of various technology and service markets (vendors, product types, projects, etc.) on the marketplace and on the systems with which the company works directly to develop; =B7 perform cost-oriented workflow analysis studies as part of implementatio= n and pilot projects; =B7 oversee Sales, Marketing, and Marketing Communications Manager(s); =B7 work with Finance Manager on budget planning; you will be expected to help the organization stay within budget and expense goals. VENDOR EVALUATION AND SELECTION: You will be responsible for managing the vendor business interactions and selection processes, including:=20 =B7 establishing and agreeing upon criteria for qualified vendors; =B7 working out a vendor selection process acceptable to member companies; =B7 meeting the schedule for vendor selection; =B7 co-developing materials for vendor invitations and descriptive= materials; =B7 negotiating deals and contracts with vendors; =B7 administrating contracts with vendors until they are complete; =B7 delivering projects per schedule, budget and specification; and=20 =B7 experiences and relationships with specific vendors and the technologies listed below are a big plus. KNOWLEDGE OF SPECIFIC TECHNOLOGIES AND PRODUCTS: Familiarity and working knowledge of several of the following technologies and products will be important to you in your job. The ability to pick up additional ones quickly is important. =B7 Groupware, document and workflow management, and collaborative computing tools (e.g., NetScape SuiteSpot, Documentum's EDMS, Lotus Notes, Interleaf's Business/Web, Microsoft Exchange and IIS, Oracle Interoffice and Universal Server, Ventana Systems, PictureTel videoconferencing, similar products); =B7 World Wide Web and Internet protocols (http, HTML, LDAP, IIOP, etc.); =B7 Electronic recordkeeping and records management systems and= applications; =B7 Middleware and systems integration tools (e.g., CORBA, LDAP, DCE, RDA, etc.); =B7 Lab automation and robotics, LIMS, instrument interfacing;=20 =B7 System validation and testing tools; =B7 Chemical, biotechnology and materials information management systems fro= m various vendors (e.g., CAS, MDL, Beilstein, Daylight, Synopsis, Oxford Molecular's, MAG's, other); and =B7 Combinatorial chemistry and synthesis; high throughput screening technologies and software. WORK DIRECTION: The Senior Business Director works with and under the direction of the Chief Executive Officer, who indicates general assignments, limitations, and priorities. You will independently perform recurring assignments such as conducting business meetings, writing minutes, and communicating with customers. Some administrative support will be available to assist you. EXPECTATIONS FOR EMPLOYMENT: The position requires full-time employment now, but could be part-time down to 3/4 time for the first few months. The position is not available to contractors. Stock options or other corporate ownership options may be available to the right person with the appropriate level of commitment and motivation. SALARY RANGE: $65,000 to $95,000+ per year compensation. Salary depends on experience, qualifications, skills and motivation you bring to the job. Stock options or other ownership options would be made available to the right person with the appropriate level of commitment. Please send resume or contact: TeamScience, Inc., 800 West Cummings Park, Suite 5400, Woburn, MA 01801 USA,= =20 Phone: 617-935-9600; 617-935-3113: E-mail: info@teamscience.com TeamScience is an Equal Opportunity Employer. TeamScience, Inc. - the Market Catalyst Company TeamScience is an international automation market catalyst company dedicated to bringing innovative products to market through a variety of research, engineering, training, publishing and capital investment programs. Our programs make individuals and companies more effective at discovery, development and commercialization of new drugs, chemical, biotech and related products. The company's core technical competencies are scientific R&D, technical, laboratory, and office automation software and hardware. The Collaborative Electronic Notebook Systems Association (CENSA) and Consortium TeamScience is currently managing a consortium project for the Collaborative Electronic Notebook Systems Association (CENSA). CENSA is an international trade association driving the convergence of several automation technologies simultaneously, including groupware, electronic document, records and data management systems, laboratory automation systems, the World Wide Web, handheld computers, and wireless networks. The Collaborative Electronic Notebook Systems (CENS) Consortium is a two-year project designed to bring the first full-function electronic notebook systems for scientists working in collaborative R&D environments to market. The CENSA trade association is now establishing programs for market and technology analysis, end user and vendor trainings, an industry newsletter, and member exchange forums. Interested parties should send inquiries to info@teamscience.com. From schiffer@h1tw0036.hoechst.com Wed Apr 9 04:38:38 1997 Received: from backup.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id DAA16892; Wed, 9 Apr 1997 03:38:35 -0400 (EDT) Received: by backup.hoechst.com (SMI-8.6/SMI-SVR4) id JAA18525; Wed, 9 Apr 1997 09:36:07 +0200 Received: from unknown(134.81.79.248) by backup via smap (V1.3) id sma018390; Wed Apr 9 09:14:06 1997 Received: from 134.81.76.36 by fra28.hiserv.de with SMTP (Microsoft Exchange Internet Mail Connector Version 4.0.994.63) id 2DGSKGBT; Wed, 9 Apr 1997 09:20:42 +0200 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id JAA08278; Wed, 9 Apr 1997 09:15:21 +0200 Message-ID: <334B4209.3F54@h1tw0036.hoechst.com> Date: Wed, 09 Apr 1997 09:15:21 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Corporate Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: youngd2@mail.auburn.edu, Computational Chemistry List Subject: Re: CCL:Chem Topic: Spin Contamination References: <199704041351.HAA15120@wood.mail.auburn.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit youngd2@mail.auburn.edu wrote: > > Hello all, > > I have written the following short essay for my users and am > posting it here for your enjoyment and comments. Please let me know > if I missed any important points. > > My compilation of chemical topics can be accessed via the web > at URL http://www.auburn.edu/~youngd2/topics/contents.html > > Dave Young > youngd2@mail.auburn.edu > > --------------------------------------------------------------------------- > > Spin Contamination > > David Young > > Division of University Computing > 144 Parker Hall > Auburn University > Auburn, AL 36849 > > WHAT IS SPIN CONTAMINATION > > Introductory descriptions of Hartree-Fock calculations (usually > using Rootaan's SCF method) focus on singlet systems for which all > electron spins are paired. By assuming that the calculations is restricted > to having two electrons per occupied orbital, the computation can be > done relatively easily. This is often referred to as a restricted > calculation or RHF. > > For systems with a multiplicity other than one, it is not > possible to use the RHF method as is. Often an unrestricted SCF calculation > (UHF) is performed. In an unrestricted calculation, there are two complete > sets of orbitals, one for the alpha electrons and one for the beta > electrons. Usually these two sets of orbitals use the same set of > basis functions but different molecular orbital coefficients. > > The advantage of unrestricted calculations is that they can be > performed very efficiently. The disadvantage is that the wave function > is no longer an eigenfunction of the total spin, , thus some error > may be introduced into the calculation. This error is called spin > contamination. > > HOW DOES SPIN CONTAMINATION AFFECT RESULTS > > Spin contamination results in having orbitals which appear to be > the desired spin state, but have a bit of some other spin state mixed in. > This results in slightly lowering the computed total energy. However, > this lowering is an artifact of an incorrect wave function. Since this > is not a systematic error, the difference in energy between states will > be adversely affected. A high spin contamination can affect the geometry > and population analysis and significantly affect the spin density. > > As a check for the presence of spin contamination, most ab initio > programs will print out the expectation value of the total spin, . > If there is no spin contamination this should equal s(s+1) where s > equals 1/2 times the number of unpaired electrons. One rule of thumb which > was derived from experience with organic molecule calculations is that > the spin contamination is negligible if the value of differs from > s(s+1) by less than 10%. Although this provides a quick test, it is > always advisable to double check the results against experimental > evidence or more rigorous calculations. > > Unrestricted calculations often incorporate a spin annihilation > step which removes a large percentage of the spin contamination from > the wave function at some point in the calculation. This helps minimize > spin contamination but does not completely prevent it. The final value > of is always the best check on the amount of spin contamination > present. In Gaussian, the option "iop(6/15=2)" tells the program to > use the annihilated wave function to produce the population analysis. > I am not aware of any programs that use the annihilated wave function > to perform the geometry optimization. > > RESTRICTED OPEN SHELL CALCULATIONS > > It is possible to run spin-restricted open shell calculations > (ROHF). The advantage of this is that there is no spin contamination. > The disadvantage is that there is an additional cost in the form of > CPU time required in order to correctly handle both singly occupied and > doubly occupied orbitals and the interaction between them. As a result > of the mathematical method used, ROHF calculations give good total > energies and wave functions but the singly occupied orbital energies > don't rigorously obey Koopman's theorem. > > When it has been shown that the errors introduced by spin > contamination are unacceptable, restricted open shell calculations > are the best way to get a reliable wave function. > > Within the Gaussian program, restricted open shell calculations > can be performed for Hartree-Fock, density functional theory, MP2 and some > semiempirical wave functions. The ROMP2 method does not yet support > analytic gradients, thus the fastest way to run the calculation is as a > single point energy calculation with a geometry from another method. > If a geometry optimization must be done at this level of theory, a > non-gradient based method such as the Fletcher-Powell optimization > must be used (note that the G94 manual implies that this may not still be > functional for all cases). > > SPIN PROJECTION METHODS > > Another approach is to run an unrestricted calculation then > project out the spin contamination after the wave function has been > obtained (PUHF, PMP2). This gives a correction to the energy, but does not > improve other properties. > > A spin projected result does not give the energy obtained by > using a restricted open shell calculation. This is because the > unrestricted orbitals were optimized to describe the contaminated state > rather than being optimized to describe the spin projected state. > > HALF-ELECTRON APPROXIMATION > > Semiempirical programs often use the half electron approximation > for radical calculations. The half electron method is a mathematical > technique for treating a singly occupied orbital in an RHF calculation. > This results in a consistent total energy at the expense of having an > approximate wave function and orbital energies. Since a single determinant > calculation is used, there is no spin contamination. > > The consistent total energy makes it possible to compute > singlet-triplet gaps using RHF for the singlet and the half electron > calculation for the triplet. Koopman's theorem is not obeyed for half > electron calculations. Also, no spin densities can be obtained. > The Mulliken population analysis is usually fairly reasonable. > > FURTHER INFORMATION > > Some discussion and results are in > W. J. Hehre, L. Radom, P. v.R. Schleyer, J. A. Pople "Ab Initio Molecular > Orbital Theory" Wiley (1986) > > An article that compares unrestricted, restricted and projected results is > M. W. Wong, L. Radom J. Phys. Chem. 99, 8582 (1995) > > Some specific examples and a discussion of the half electron method are > given in > T. Clark "A Handbook of Computational Chemistry" Wiley (1985) > > A more mathematical treatment can be found in the paper > J. S. Andrews, D. Jayatilake, R. G. A. Bone, N. C. Handy, R. D. Amos > Chem. Phys. Lett. 183, 423 (1991) > Hi David, What about restricted ( spin-unpolarized in the language of solid state physicists ) DFT calculations ? As far as I understand, that is not possible : John A. Pople, Peter M. W. Gill, Nicholas C. Handy, J. Comput. Chem. 56 (1995) 303-305. But it seams to me that this is not a problem, because the spin contamination of DFT methods are far less than UHF and in most cases are virtually spin pure. The only problem arises for the calculation of the multiplet states corresponding to degenerate configurations, like p**2 for atoms or pi**2 for diatomic molecules (e.g. oxygene): Here it is not possible (by definition !) to calculate the lowest singlet states by UHF or unrestricted DFT methods with real orbitals (with complex orbitals it is possible). Another problem with restricted calculations (ROHF or spin-unpolarized DFT, the latter sometimes called RKS, restricted Kohn-Sham) is the incorrect dissociation behaviour : The RHF potential energy curve of H2 dissociates not into 2 H radicals but into a mixture of H radicals and H+ and H-. The same is true for RKS, but less pronounced. With UHF or UKS you always get the right dissociation behaviour. For very (!!!) nice discussions see : I. Mayer, On the behaviour of the UHF method near the "critical" point", Acta Physica Hungarica 54(3-4) (1983) 249-266, and Michael Cook, Martin Karplus, Electron Correlation and Density-Functional Methods, J. Phys. Chem. 91 (1987) 31-37. For an instructive application of the UHF method to the potential energy surface of F2 see : Mark S. Gordon, Donald G. Truhlar, The Hartree-Fock disoociation of F2, Theor. Chim. Acta 71 (1987) 1-5. And last but not least 2 papers discussing the problems to compute degenerate ground states with DFT : Isaac B. Bersuker, Limitations of Density Functional Theory in Application to Degenerate States, J. Comput. Chem. 18(2) (1997) 260-267 and E. J. Baerends, V. Branchadell, M. Sodupe, Atomic reference energies for density functional calculations, Chem. Phys. Lett. 265 (1997) 481-489. Ciao Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst CR&T Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main schiffer@msmwia.hoechst.com From bruno@antas.agraria.uniss.it Wed Apr 9 07:35:02 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id HAA17635; Wed, 9 Apr 1997 07:25:19 -0400 (EDT) Received: from antas.agraria.uniss.it by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA227265069; Wed, 9 Apr 1997 13:24:29 +0200 Sender: bruno@antas.agraria.uniss.it Message-Id: <334B8A81.41C6@antas.agraria.uniss.it> Date: Wed, 09 Apr 1997 13:24:33 +0100 From: bruno Organization: DISAABA University of Sassari X-Mailer: Mozilla 3.0Gold (X11; I; AIX 2) Mime-Version: 1.0 To: Jeremy Harvey Cc: chemistry@www.ccl.net Subject: Re: CCL:drawings References: <1.5.4.32.19970407172934.0090bcb4@www.chem.tu-berlin.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Jeremy Harvey wrote: > > Dear CCL subscribers, > > I am looking for a free, simple, programme which generates 3D ball-and-stick > pictures of small molecules (< 30 atoms), suitable for publication, starting > from, e.g. Gaussian Output files or XMol xyz cartesian coordinate files. > Possible corresponding OSs are Windows NT (much preferred) or XWindows/UNIX. > The ouput should be in bitmap or (even better) vectorized form of some sort. > I know the Raswin/Rasmol program, but somehow it doesn't seem to be possible > to get the sort of picture I want. I also searched the web quite extensively > for something suitable, again without success. In the literature, everyone > seems to have nice pictures so they must come from somewhere !!?! > Many thanks, especially to anyone who can suggest a good solution. > > Jeremy > Dear Jeremy, what you probably need is a rendering program such as Raster3d (home page at: http://www.bmsc.washington.edu/raster3d/raster3d.html) The use of this software needs a little work as you need to convert your input files to pdb and the figures are generated as tiff or other format, so you need a viewer for them. Anyway the above site has all infos you need. Another opportunity is to use PovChem (at http://ludwig.scs.uiuc.edu/~paul/PovChem.html) which is a semi-interactive program. You need to have POV (Persistence of Vision) installed /see infos at the PovChem site). The PovChem site have also a few links to similar programs. We also hold a list of software useful to the computational chemist on our site so you may have a look to the software page (http://antas.agraria.uniss.it), you'll found the above programs plus some other. Most of the nice pictures you see on the web and on journals are drawn by commercial packages. If you perform QM computations at both ab initio and semiempirical level you may found useful to look at SPARTAN ( http://www.wavefun.com/spartan/spartan.html ) Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From ccl@www.ccl.net Wed Apr 9 07:35:10 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id HAA17623; Wed, 9 Apr 1997 07:14:11 -0400 (EDT) Received: from mail.msen.com for Postalbox@Mail.Below by bedrock.ccl.net (8.8.3/950822.1) id HAA02143; Wed, 9 Apr 1997 07:14:08 -0400 (EDT) From: Received: from epcom.com (Cust71.Max6.Orlando.FL.MS.UU.NET [153.34.154.71]) by mail.msen.com (8.8.5/8.6.12) with SMTP id HAA14727; Wed, 9 Apr 1997 07:12:17 -0400 (EDT) Date: Wed, 9 Apr 1997 07:12:17 -0400 (EDT) Message-Id: <199704091112.HAA14727@mail.msen.com> X-Mailer: WorldMerge Subject: More Hits - We've extended the offer! 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It's estimated over 1000 new Web Pages are coming online every day! Newspapers are reporting over 14,000 new www addresses are being submitted every week. The competition grows every minute! It just makes sense, that those who know and apply this information will definitely have the best chance of realizing their dreams of success. This in-depth report is normally US$49.95... However, if you order within the next 10 days... we'll include ABSOLUTELY FREE... OVER 1000 Links where you can advertise your web site FREE and you can have it all for JUST US$19.95! This INVALUABLE information alone is worth the asking price! Don't delay...this Extraordinary and Valuable Information can be yours today for ONLY $19.95 (USA FUNDS). Why Wait...Order Right Now! As an added BONUS, if you respond within 10 days: You'll also receive free tools, images, and tips to help you with Your Web Page construction, including free CGI scripts, buttons, backgrounds, and loads of Jpegs and Gifs, including animated Gifs! Please print, cut, and fill out the following order coupon: ---------------------------------------------------------------------------- Name __________________________________________________________ E-mail Address __________________________________________________________ Address __________________________________________________________ City ______________________ State ________ Zip ___________ Country______________________ Phone #______________________ SEARCH ENGINE SECRETS $19.95 Sales Tax (MA residents 5.00%) ______ Order total US $______ PAYMENT BY: ___ Check ___ Money Order ___ Cashiers Check - US FUNDS only! >>If you're ordering from outside the USA, only a Money Order in US Dollars will be accepted. No postal delivery is available outside the USA, so you must include your E-mail address accurately and legibly.<< ---------------------------------------------------------------------------- For fastest service use Cashiers Check or Money Order. Please include your e-mail address for 24 hour order processing. Please allow 2-3 weeks for processing by regular postal mail. Please make payable to -> EVA, Inc. and send to: EVA, Inc. 43 Riverside Ave., #72 Medford, MA 02155 USA Reminder: Your order must be postmarked by Friday April 25th in order to receive the bonuses and be eligible for the discount from the regular price of $49.95! ******************************************************************* sent you this message using WorldMerge, the fastest and easiest way to send personalized email messages to your customers, subscribers, leads or friends. Download your free copy today! ******************************************************************* From gadre@chem.unipune.ernet.in Wed Apr 9 10:35:07 1997 Received: from sangam.ncst.ernet.in for gadre@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id KAA18459; Wed, 9 Apr 1997 10:01:04 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by sangam.ncst.ernet.in (8.7.5) with SMTP id TAA19126 for ; Wed, 9 Apr 1997 19:33:37 +0530 (GMT+05:30) Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA28142; Wed, 9 Apr 1997 19:24:57 +0500 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-HUB-2.4.97) id TAA13432; Wed, 9 Apr 1997 19:25:16 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id TAA09426; Wed, 9 Apr 1997 19:38:12 -0500 Date: Wed, 9 Apr 1997 19:38:12 -0500 From: gadre@chem.unipune.ernet.in (Prof. Shridhar R. Gadre) Message-Id: <199704100038.TAA09426@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Propane-ammonia Cyclopropane-Ammonia Dear Sirs : We will appreciate receiving latest theoretical and experimental references on cyclopropane-ammonia and propane-ammonia complexes. Thanks......Shridhar Gadre From MAILER-DAEMON@www.ccl.net Wed Apr 9 11:35:06 1997 Received: from vega for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA18928; Wed, 9 Apr 1997 10:48:17 -0400 (EDT) Message-Id: <199704091448.KAA18928@www.ccl.net> Received: by vega (1.39.111.2/16.2) id AA158897234; Wed, 9 Apr 1997 16:47:14 +0200 From: laborde@vega Subject: problems about installing MOPAC7 To: chemistry@www.ccl.net Date: Wed, 09 Apr 1997 16:47:13 METDST X-Mailer: Elm [revision: 111.1] Hello, we saw that you managed to install MOPAC7 on your HP computer. we just tried to do the same, but... the compilation failed. two problems: -apparently, the declaration -static is not recognized by our compilator -the option -line that we need to use the fonctions etime and fdate does not work. Could you try to help us solving these problems. Thanks for all. au revoir From Postalbox@Mail.Below Wed Apr 9 12:55:15 1997 Received: from mail.msen.com for Postalbox@Mail.Below by www.ccl.net (8.8.3/950822.1) id MAA19422; Wed, 9 Apr 1997 12:01:31 -0400 (EDT) From: Received: from epcom.com (Cust41.Max6.Orlando.FL.MS.UU.NET [153.34.154.41]) by mail.msen.com (8.8.5/8.6.12) with SMTP id LAA18609; Wed, 9 Apr 1997 11:59:45 -0400 (EDT) Date: Wed, 9 Apr 1997 11:59:45 -0400 (EDT) Message-Id: <199704091559.LAA18609@mail.msen.com> X-Mailer: WorldMerge Subject: More Hits - We've extended the offer! MIME-Version: 1.0 Content-Type: text/plain; charset=unknown-8bit Content-Transfer-Encoding: 8bit Dear Friend and Fellow Entrepreneur, DISCOVER The Most Powerful & PROVEN Strategies that Really Work To Place You At The Top of the Search Engines! If you have a web page, or site, that can't be found at the top of the search engines then this will be the most important information you will ever read. You are about to Discover the most Powerful Strategies used only by the very best on the Web... strategies so Powerful that once used will place your Web Page or site at the TOP 10 - 20 search engine listings! These TOP SECRET strategies will provide you with a cutting edge advantage over your competition and give you the long awaited results you have been looking for. Just imagine opening a Floodgate of People into your Home Page because you have the right information. It doesn't matter if you have one page or 1000 pages you can achieve a top rating with this powerful information and soon squash your competition! This in-depth report covers: · Search Engine Tactics your competition doesn't want you to know! · The best kept secrets to getting you a top 10 - 20 listing! · The 10 top keywords searched for! · Getting better positioning than your opposition even when they have the same identical keywords! · Proven techniques for selecting the most effective keywords and how to arrange them! · A powerful way to get your listing seen by potential customers, even if they're not looking for you! · A little-known way to get multiple listings for your site in the same search engine! · Proven strategies used to resubmit your page or site and get that top rating even if you have it listed already! · How to get people to go to your site first even if they see your competition! · The most powerful words used to create the best Web Pages! · A Web tool used to market successfully in the Newsgroups! · Five things you should NEVER do! If you aren't at the top of the search engines now... your competition is! It's estimated over 1000 new Web Pages are coming online every day! Newspapers are reporting over 14,000 new www addresses are being submitted every week. The competition grows every minute! It just makes sense, that those who know and apply this information will definitely have the best chance of realizing their dreams of success. This in-depth report is normally US$49.95... However, if you order within the next 10 days... we'll include ABSOLUTELY FREE... OVER 1000 Links where you can advertise your web site FREE and you can have it all for JUST US$19.95! This INVALUABLE information alone is worth the asking price! Don't delay...this Extraordinary and Valuable Information can be yours today for ONLY $19.95 (USA FUNDS). Why Wait...Order Right Now! As an added BONUS, if you respond within 10 days: You'll also receive free tools, images, and tips to help you with Your Web Page construction, including free CGI scripts, buttons, backgrounds, and loads of Jpegs and Gifs, including animated Gifs! Please print, cut, and fill out the following order coupon: ---------------------------------------------------------------------------- Name __________________________________________________________ E-mail Address __________________________________________________________ Address __________________________________________________________ City ______________________ State ________ Zip ___________ Country______________________ Phone #______________________ SEARCH ENGINE SECRETS $19.95 Sales Tax (MA residents 5.00%) ______ Order total US $______ PAYMENT BY: ___ Check ___ Money Order ___ Cashiers Check - US FUNDS only! >>If you're ordering from outside the USA, only a Money Order in US Dollars will be accepted. No postal delivery is available outside the USA, so you must include your E-mail address accurately and legibly.<< ---------------------------------------------------------------------------- For fastest service use Cashiers Check or Money Order. Please include your e-mail address for 24 hour order processing. Please allow 2-3 weeks for processing by regular postal mail. Please make payable to -> EVA, Inc. and send to: EVA, Inc. 43 Riverside Ave., #72 Medford, MA 02155 USA Reminder: Your order must be postmarked by Friday April 25th in order to receive the bonuses and be eligible for the discount from the regular price of $49.95! ******************************************************************* sent you this message using WorldMerge, the fastest and easiest way to send personalized email messages to your customers, subscribers, leads or friends. Download your free copy today! ******************************************************************* From ccl@www.ccl.net Wed Apr 9 12:55:26 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id MAA19426; Wed, 9 Apr 1997 12:01:36 -0400 (EDT) Received: from mail.msen.com for Postalbox@Mail.Below by bedrock.ccl.net (8.8.3/950822.1) id MAA09459; Wed, 9 Apr 1997 12:01:32 -0400 (EDT) From: Received: from epcom.com (Cust41.Max6.Orlando.FL.MS.UU.NET [153.34.154.41]) by mail.msen.com (8.8.5/8.6.12) with SMTP id LAA18609; Wed, 9 Apr 1997 11:59:45 -0400 (EDT) Date: Wed, 9 Apr 1997 11:59:45 -0400 (EDT) Message-Id: <199704091559.LAA18609@mail.msen.com> X-Mailer: WorldMerge Subject: More Hits - We've extended the offer! MIME-Version: 1.0 Content-Type: text/plain; charset=unknown-8bit Content-Transfer-Encoding: 8bit Dear Friend and Fellow Entrepreneur, DISCOVER The Most Powerful & PROVEN Strategies that Really Work To Place You At The Top of the Search Engines! If you have a web page, or site, that can't be found at the top of the search engines then this will be the most important information you will ever read. You are about to Discover the most Powerful Strategies used only by the very best on the Web... strategies so Powerful that once used will place your Web Page or site at the TOP 10 - 20 search engine listings! These TOP SECRET strategies will provide you with a cutting edge advantage over your competition and give you the long awaited results you have been looking for. Just imagine opening a Floodgate of People into your Home Page because you have the right information. It doesn't matter if you have one page or 1000 pages you can achieve a top rating with this powerful information and soon squash your competition! This in-depth report covers: · Search Engine Tactics your competition doesn't want you to know! · The best kept secrets to getting you a top 10 - 20 listing! · The 10 top keywords searched for! · Getting better positioning than your opposition even when they have the same identical keywords! · Proven techniques for selecting the most effective keywords and how to arrange them! · A powerful way to get your listing seen by potential customers, even if they're not looking for you! · A little-known way to get multiple listings for your site in the same search engine! · Proven strategies used to resubmit your page or site and get that top rating even if you have it listed already! · How to get people to go to your site first even if they see your competition! · The most powerful words used to create the best Web Pages! · A Web tool used to market successfully in the Newsgroups! · Five things you should NEVER do! If you aren't at the top of the search engines now... your competition is! It's estimated over 1000 new Web Pages are coming online every day! Newspapers are reporting over 14,000 new www addresses are being submitted every week. The competition grows every minute! It just makes sense, that those who know and apply this information will definitely have the best chance of realizing their dreams of success. This in-depth report is normally US$49.95... However, if you order within the next 10 days... we'll include ABSOLUTELY FREE... OVER 1000 Links where you can advertise your web site FREE and you can have it all for JUST US$19.95! This INVALUABLE information alone is worth the asking price! Don't delay...this Extraordinary and Valuable Information can be yours today for ONLY $19.95 (USA FUNDS). Why Wait...Order Right Now! As an added BONUS, if you respond within 10 days: You'll also receive free tools, images, and tips to help you with Your Web Page construction, including free CGI scripts, buttons, backgrounds, and loads of Jpegs and Gifs, including animated Gifs! Please print, cut, and fill out the following order coupon: ---------------------------------------------------------------------------- Name __________________________________________________________ E-mail Address __________________________________________________________ Address __________________________________________________________ City ______________________ State ________ Zip ___________ Country______________________ Phone #______________________ SEARCH ENGINE SECRETS $19.95 Sales Tax (MA residents 5.00%) ______ Order total US $______ PAYMENT BY: ___ Check ___ Money Order ___ Cashiers Check - US FUNDS only! >>If you're ordering from outside the USA, only a Money Order in US Dollars will be accepted. No postal delivery is available outside the USA, so you must include your E-mail address accurately and legibly.<< ---------------------------------------------------------------------------- For fastest service use Cashiers Check or Money Order. Please include your e-mail address for 24 hour order processing. Please allow 2-3 weeks for processing by regular postal mail. Please make payable to -> EVA, Inc. and send to: EVA, Inc. 43 Riverside Ave., #72 Medford, MA 02155 USA Reminder: Your order must be postmarked by Friday April 25th in order to receive the bonuses and be eligible for the discount from the regular price of $49.95! ******************************************************************* sent you this message using WorldMerge, the fastest and easiest way to send personalized email messages to your customers, subscribers, leads or friends. Download your free copy today! ******************************************************************* From Postalbox@Mail.Below Wed Apr 9 12:55:33 1997 Received: from mail.msen.com for Postalbox@Mail.Below by www.ccl.net (8.8.3/950822.1) id MAA19497; Wed, 9 Apr 1997 12:18:22 -0400 (EDT) From: Received: from epcom.com (Cust41.Max6.Orlando.FL.MS.UU.NET [153.34.154.41]) by mail.msen.com (8.8.5/8.6.12) with SMTP id LAA18554; Wed, 9 Apr 1997 11:58:57 -0400 (EDT) Date: Wed, 9 Apr 1997 11:58:57 -0400 (EDT) Message-Id: <199704091558.LAA18554@mail.msen.com> X-Mailer: WorldMerge Subject: More Hits - We've extended the offer! MIME-Version: 1.0 Content-Type: text/plain; charset=unknown-8bit Content-Transfer-Encoding: 8bit Dear Friend and Fellow Entrepreneur, DISCOVER The Most Powerful & PROVEN Strategies that Really Work To Place You At The Top of the Search Engines! If you have a web page, or site, that can't be found at the top of the search engines then this will be the most important information you will ever read. You are about to Discover the most Powerful Strategies used only by the very best on the Web... strategies so Powerful that once used will place your Web Page or site at the TOP 10 - 20 search engine listings! These TOP SECRET strategies will provide you with a cutting edge advantage over your competition and give you the long awaited results you have been looking for. Just imagine opening a Floodgate of People into your Home Page because you have the right information. It doesn't matter if you have one page or 1000 pages you can achieve a top rating with this powerful information and soon squash your competition! This in-depth report covers: · Search Engine Tactics your competition doesn't want you to know! · The best kept secrets to getting you a top 10 - 20 listing! · The 10 top keywords searched for! · Getting better positioning than your opposition even when they have the same identical keywords! · Proven techniques for selecting the most effective keywords and how to arrange them! · A powerful way to get your listing seen by potential customers, even if they're not looking for you! · A little-known way to get multiple listings for your site in the same search engine! · Proven strategies used to resubmit your page or site and get that top rating even if you have it listed already! · How to get people to go to your site first even if they see your competition! · The most powerful words used to create the best Web Pages! · A Web tool used to market successfully in the Newsgroups! · Five things you should NEVER do! If you aren't at the top of the search engines now... your competition is! It's estimated over 1000 new Web Pages are coming online every day! Newspapers are reporting over 14,000 new www addresses are being submitted every week. The competition grows every minute! It just makes sense, that those who know and apply this information will definitely have the best chance of realizing their dreams of success. This in-depth report is normally US$49.95... However, if you order within the next 10 days... we'll include ABSOLUTELY FREE... OVER 1000 Links where you can advertise your web site FREE and you can have it all for JUST US$19.95! This INVALUABLE information alone is worth the asking price! Don't delay...this Extraordinary and Valuable Information can be yours today for ONLY $19.95 (USA FUNDS). Why Wait...Order Right Now! As an added BONUS, if you respond within 10 days: You'll also receive free tools, images, and tips to help you with Your Web Page construction, including free CGI scripts, buttons, backgrounds, and loads of Jpegs and Gifs, including animated Gifs! Please print, cut, and fill out the following order coupon: ---------------------------------------------------------------------------- Name __________________________________________________________ E-mail Address __________________________________________________________ Address __________________________________________________________ City ______________________ State ________ Zip ___________ Country______________________ Phone #______________________ SEARCH ENGINE SECRETS $19.95 Sales Tax (MA residents 5.00%) ______ Order total US $______ PAYMENT BY: ___ Check ___ Money Order ___ Cashiers Check - US FUNDS only! >>If you're ordering from outside the USA, only a Money Order in US Dollars will be accepted. No postal delivery is available outside the USA, so you must include your E-mail address accurately and legibly.<< ---------------------------------------------------------------------------- For fastest service use Cashiers Check or Money Order. Please include your e-mail address for 24 hour order processing. Please allow 2-3 weeks for processing by regular postal mail. Please make payable to -> EVA, Inc. and send to: EVA, Inc. 43 Riverside Ave., #72 Medford, MA 02155 USA Reminder: Your order must be postmarked by Friday April 25th in order to receive the bonuses and be eligible for the discount from the regular price of $49.95! ******************************************************************* sent you this message using WorldMerge, the fastest and easiest way to send personalized email messages to your customers, subscribers, leads or friends. Download your free copy today! ******************************************************************* From slawek@alchmist.scs.uiuc.edu Wed Apr 9 15:35:13 1997 Received: from labrador.scs.uiuc.edu for slawek@alchmist.scs.uiuc.edu by www.ccl.net (8.8.3/950822.1) id OAA20722; Wed, 9 Apr 1997 14:59:05 -0400 (EDT) Received: from piglet.scs.uiuc.edu (piglet.scs.uiuc.edu [130.126.227.130]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id OAA14098 for ; Wed, 9 Apr 1997 14:01:44 -0500 (CDT) Received: by piglet.scs.uiuc.edu with Microsoft Mail id <01BC44EE.4B496E20@piglet.scs.uiuc.edu>; Wed, 9 Apr 1997 13:59:51 -0500 Message-ID: <01BC44EE.4B496E20@piglet.scs.uiuc.edu> From: Slawomir Janicki To: "'CCL'" Subject: Re: drawings Date: Wed, 9 Apr 1997 13:59:50 -0500 Encoding: 49 TEXT Take a look at SymApps from SoftShell (www.softshell.com). There should be a new version out really soon. Slawek Janicki slawek@alchmist.scs.uiuc.edu -----Original Message----- From: chemistry-request [SMTP:chemistry-request@www.ccl.net] Sent: Monday, April 07, 1997 7:30 PM To: chemistry Subject: CCL:drawings Dear CCL subscribers, I am looking for a free, simple, programme which generates 3D ball-and-stick pictures of small molecules (< 30 atoms), suitable for publication, starting from, e.g. Gaussian Output files or XMol xyz cartesian coordinate files. Possible corresponding OSs are Windows NT (much preferred) or XWindows/UNIX. The ouput should be in bitmap or (even better) vectorized form of some sort. I know the Raswin/Rasmol program, but somehow it doesn't seem to be possible to get the sort of picture I want. I also searched the web quite extensively for something suitable, again without success. In the literature, everyone seems to have nice pictures so they must come from somewhere !!?! Many thanks, especially to anyone who can suggest a good solution. Jeremy Dr. Jeremy N. Harvey Technische Universitaet Berlin Institut fur Organische Chemie Sekretariat C4 Strasse des 17. Juni, 135 D-10623 BERLIN Tel. (49) 030 314 26546 Fax. (49) 030 314 21102 harvey@www.chem.tu-berlin.de --- Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html ---