From owner-chemistry@ccl.net Sat Apr 20 14:47:50 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA20918; Sat, 20 Apr 1996 14:42:40 -0400 (EDT) Received: from browndwarf.ucs.indiana.edu for chakravo@indiana.edu by bedrock.ccl.net (8.7.1/950822.1) id OAA21412; Sat, 20 Apr 1996 14:42:38 -0400 (EDT) Received: from localhost by browndwarf.ucs.indiana.edu (AIX 4.1/UCB 5.64/4.03) id AA45588; Sat, 20 Apr 1996 13:45:59 -0500 Sender: subhas@browndwarf.ucs.indiana.edu Message-Id: <317930E7.794B@indiana.edu> Date: Sat, 20 Apr 1996 13:45:59 -0500 From: Subhas Chakravorty X-Mailer: Mozilla 2.0 (X11; I; AIX 1) Mime-Version: 1.0 To: chemistry@ccl.net Cc: chakravo@indiana.edu Subject: Atomic Correlation Energies and Experimental IPs X-Url: http://ezinfo.ucs.indiana.edu/~davidson/atom/paper.html Content-Type: multipart/mixed; boundary="------------15FB59E21CFB" This is a multi-part message in MIME format. --------------15FB59E21CFB Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit http://ezinfo.ucs.indiana.edu/~davidson/atom/paper.html Perhaps this URL is an useful one for reference. Please do download the supplementary information. Subhas J Chakravorty --------------15FB59E21CFB Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="paper.html" Atomic Correlation Energies and Experimental IPs

Ground state Energies for Atomic Ions :

E.R. Davidson and S.J. Chakravorty

J. Phys. Chem. 1996, 100, 6167-6172

Published Figures of the work ( postscript )

Figure-1 Figure-2 Figure-3 Figure-4 Figure-5 Figure-6

Supplementary figures and tables from the work 

SCF Energies 
MCSCF Energies 
Correlation Energies 
Non-Relativistic Total Energies 
Experimental Ionisation Potentials from this work

Fits to the correlation contribution to CAS Ionization Potentials.

Dashed line is the previous estimate. Solid line is the current refined estimate. (postscript)

3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18

--------------15FB59E21CFB-- From AMUCS@aol.com Wed Apr 17 17:48 EDT 1996 Received: from emout09.mail.aol.com for AMUCS@aol.com by www.ccl.net (8.7.1/950822.1) id RAA25408; Wed, 17 Apr 1996 17:47:59 -0400 (EDT) Received: by emout09.mail.aol.com (8.6.12/8.6.12) id RAA05313 for chemistry-request@www.ccl.net; Wed, 17 Apr 1996 17:47:26 -0400 From: Date: Wed, 17 Apr 1996 17:47:26 -0400 Message-ID: <960417174726_516108836@emout09.mail.aol.com> To: chemistry-request@www.ccl.net Subject: Release of Galaxy 2.2 Galaxy 2.2 Release AM Technologies Inc. announces the release of Galaxy 2.2 for immediate shipment to our customers. This updated version of Galaxy 2.0 has full macromolecular modeling capabilities and the user can perform macromolecular simulations either interactively or in the batch mode. Please walk through our web site www.am-tech.com to see our products. AM Technologies Inc. From steve@bellatrix.pcl.ox.ac.uk Fri Apr 19 09:44 EDT 1996 Received: from oxmail3.ox.ac.uk for steve@bellatrix.pcl.ox.ac.uk by www.ccl.net (8.7.1/950822.1) id JAA13701; Fri, 19 Apr 1996 09:44:18 -0400 (EDT) Received: from joule.pcl.ox.ac.uk by oxmail3 with SMTP (PP) with ESMTP; Fri, 19 Apr 1996 14:43:02 +0100 Received: from bellatrix (bellatrix.pcl.ox.ac.uk [163.1.21.231]) by joule.pcl.ox.ac.uk (8.6.10/8.6.5) with ESMTP id OAA13215 for <@joule.pcl:chemistry@www.ccl.net>; Fri, 19 Apr 1996 14:42:55 +0100 Received: by bellatrix (940816.SGI.8.6.9/940406.SGI.AUTO) id OAA05192; Fri, 19 Apr 1996 14:45:30 GMT Date: Fri, 19 Apr 1996 14:45:26 +0000 (GMT) From: Steve Doughty To: chemistry@www.ccl.net Subject: MGMS Electronic Conference 96 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 9721 Status: RO FIRST ELECTRONIC MOLECULAR GRAPHICS AND MODELLING SOCIETY CONFERENCE ******************************************************************** http://bellatrix.pcl.ox.ac.uk/mgms/ The First Electronic Molecular Graphics and Modelling Society Conference (MGMS EC-1) will be held on the Internet (the Net) and World Wide Web (the Web) from Oct 7-18, 1996. The conference is sponsored by Elsevier and the Molecular Graphics and Modelling Society and will be co-organized by Graham Richards, Art Olson, Rod Hubbard and Barry Hardy. MGMS EC-1 will be a fully international event open to all members of the scientific community and will cover a broad range of disciplines related to molecular modelling, graphics and simulation methods and applications. Conference subject areas are: Protein Structure; Membranes and Membrane Proteins; Bioinformatics; Computational Nanotechnology; Protein Folding; Modelling of In Vivo Activity; Knowledge-based Library Design; Surface Science; Host-guest interactions; Carbohydrates; Enzyme Mechanisms; Conformational Analysis; Nucleic Acids; Quantum Chemistry; Car-Parrinello Methods and Applications; Structure-based Design; Visualization; and Perspectives. Each subject area has a section convener who will screen abstracts sent by authors for suitability. Authors can opt to submit a non-permanent presentation like a normal conference poster or a presentation which will be refereed and considered for publication in the Journal of Molecular Graphics. Referees will be appointed by the section conveners. Presentations must be prepared in Hypertext Markup Language (HTML), graphics (GIF,JPEG) and other Web-compatible formats (VRML,Java,PDF) so that participants can view the papers via the World Wide Web. Aid and consultation will be provided to participants in the months prior to the event to help them with their presentation (Email:mgmsorg@bellatrix.pcl.ox.ac.uk). Further details will be given in the authors' guide accessible via the URL: http://bellatrix.pcl.ox.ac.uk/mgms/ During the conference discussions will take place via the Internet in real-time using a virtual conference centre based on a MOO (multiple-user domain, object oriented) and via Internet-accessible electronic mailing lists. Trial sessions for those not familiar with MOOs will be held before the conference. During the conference, a timetable for MOO discussion sessions of each section will be posted. Since these realtime discussions are an integral part of the conference, authors will be expected to attend one for their subject; the right is reserved not to referee submissions by authors who do not attend one of these sessions. The Conference will feature a Virtual Trade Center where commercial vendors, software and hardware developers, consultants, and contractors will be able to display their goods and services and provide software demonstrations in return for exhibition fees to support conference activities. Any potential exhibitors should contact Barry Hardy at barry@bellatrix.pcl.ox.ac.uk ******************* DEADLINES AND DATES 1) DO NOW - The MGMS mailing list Conference-related news and announcements will be posted regularly to the MGMS mailing list (http://bellatrix.pcl.ox.ac.uk/hypermail/mgms/). If you wish to subscribe to the MGMS list send the following one line message to majordomo@bellatrix.pcl.ox.ac.uk: subscribe mgms@bellatrix.pcl.ox.ac.uk your_email@address your_name 2) DO NOW - Registration The deadline for registration is Sept 15th 1996. Early registration is strongly encouraged to aid the efficient operation of the conference including the establishment of timely access to the conference. If you intend to participate in MGMS EC-1 please use the registration form accessible via http://bellatrix.pcl.ox.ac.uk/mgms/ which will be available for electronic registration starting April 22. The electronic registration will be used to construct a registrant database for the conference which will generate the conference mailing list and handle assignment of userids and passwords. In addition it is necessary to pay for registration via ordinary means: The conference fee will be 35 pounds sterling (50 US dollars) with a special rate for students of 20 pounds sterling (30 US dollars). A copy of a suitable student identification or a letter from the supervisor will be required to be charged at the lower rate. Cheques or bank orders (in pounds or dollars) should be made out to Greenlea Communications and mailed to: Dr. Barry Hardy, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QZ, UK Please supply your complete name, address, fax and phone numbers, and email address in your correspondence. A conference userid and password will be forwarded to you. It is hoped to establish a credit card clearing service in May and information will be provided at the conference site in due course. Academic registrants from economically-disadvantaged countries can write to Barry Hardy requesting an exemption to the registration fee. Exemptions will be made on a discretionary basis taking into account the reasons given for the request and will be dependent on suitable funds being available. We will consider economically disadvantaged countries to include those of Eastern Europe, Africa, Central and South America, Indian sub-continent, etc. 3) DEADLINE for receipt of ABSTRACT. The deadline for receipt of presentation abstracts is July 1. Email your abstract directly to the appropriate section convener listed below. Fuller details of the scope of each section will be given in the authors' guide accessible via http://bellatrix.pcl.ox.ac.uk/mgms/ Your abstract should be no longer than 300 words. And remember to state which category of presentation (non-permanent poster or refereed paper) you wish. If you are unsure as to which section your abstract is suitable for, please email a possible section convener or Barry Hardy (barry@bellatrix.pcl.ox.ac.uk). Section conveners do have the discretion to reject abstracts, ask for revisions to an abstract or to send the abstract to the convener of a more suitable section. 4) DEADLINE for receipt of PRESENTATION The deadline for receipt of papers and posters is Sept 15th. You must deposit your text and graphics files at the conference ftp site for presentation at the conference. Ftp instructions are provided at the conference site. Hard copies of final refereed papers following the format of the Journal of Molecular Graphics should be sent by Dec 1 to: Graham Richards, Journal of Molecular Graphics, Physical & Theoretical Chemistry Lab, Sth Parks Rd, University of Oxford, Oxford, OX1 3QZ, UK. Journal guidelines will be posted at http://bellatrix.pcl.ox.ac.uk/mgms/ Although there is no limit to the graphics authors choose to display in their conference presentation, the editor reserves the right to limit the number of free colour figures in each printed journal article. 5) Refereeing Period The refereeing period will commence upon completion of the conference. If you have a presentation at MGMS EC-1 you may be requested to contribute a refereeing evaluation on another conference presentation. Referee reports will be due November 15. ******************* SECTIONS AND SECTION CONVENERS (Please email section conveners with questions related to your particular section and presentation. Details on the sections are accessible via http://bellatrix.pcl.ox.ac.uk/mgms/) Any general emails (such as registration queries, maillist queries, HTML queries, password queries, timetable queries, general technical advice on browsers and graphics, MOO queries, etc.) should be sent to: mgmsorg@bellatrix.pcl.ox.ac.uk 1. Protein Structure Rod Hubbard University of York, UK Email:rod@yorvic.york.ac.uk 2. Nucleic Acids David Beveridge Wesleyan University, USA Email:bever@rose.chem.wesleyan.edu 3. Membranes and Membrane Proteins Alan Robinson University of Oxford, UK Email:alan@bellatrix.pcl.ox.ac.uk and Terry Stouch Bristol-Myers Squibb, USA Email:stouch@dino.bms.com 4. Bioinformatics Convener to be announced Email:mgmsorg@bellatrix.pcl.ox.ac.uk 5. Computational Nanotechnology Al Globus NASA-Ames, USA Email:globus@nas.nasa.gov 6. Protein Folding Jeffrey Skolnick Scripps Institute, USA Email:skolnick@scripps.edu 7. Modelling of In Vivo Activity Edward Hodgkin Wyeth-Ayerst Research, USA Email:hodgkie@war.wyeth.com 8. Knowledge-based Library Design Mike Hann GlaxoWellcome, UK Email:mmh1203@ggr.co.uk 9. Surface Science Donald Brenner North Carolina State, USA Email:dwb@ripley.mte.ncsu.edu 10. Host-Guest interactions Jon Essex Southampton University, UK Email:J.W.Essex@soton.ac.uk 11. Carbohydrates and Protein-Carbohydrate Interactions Anne Imberty CNRS, France Email:imberty@nantes.inra.fr 12. Enzyme Mechanisms Guy Grant University College Dublin, Ireland Email:ggrant@macollamh.ucd.ie 13. Stochastic Methods for Conformational Sampling Robert Topper The Cooper Union, USA Email:topper@cooper.edu 14. Quantum Chemistry Tim Clark University of Erlangen, Germany Email:clark@organik.uni-erlangen.de 15. Structure-based Design David Winkler CSIRO, Australia Email:D.Winkler@chem.csiro.au 16. Car-Parrinello Methods and Applications Michele Parrinello Max-Planck Institute, Germany Email:prr@prr.mpi-stuttgart.mpg.de 17. Visualization Art Olson Scripps Institute, USA Email:olson@scripps.edu 18. Perspectives in Molecular Modelling Graham Richards University of Oxford, UK Email:gr@vax.ox.ac.uk From polowin@hyper.hyper.com Wed Apr 17 14:27 EDT 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id OAA22564; Wed, 17 Apr 1996 14:27:05 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id OAA01045; Wed, 17 Apr 1996 14:28:53 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA01963; Wed, 17 Apr 96 14:28:51 -0400 Date: Wed, 17 Apr 96 14:28:51 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9604171828.AA01963@hyper.hyper.com> To: Gianluca Sbardella , chemistry@www.ccl.net Subject: Re: CCL:G:other mail-lists (Summary) Content-Type: text Content-Length: 767 Status: RO > Date: Tue, 16 Apr 1996 09:43:15 +0200 (MET DST) > From: Gianluca Sbardella > > in the attachment file you'll find an overview over most of the chemical > mailing lists. I hope you'll find as useful as I did. The information on the HyperChem E-mail list is out of date; to subscribe, the correct procedure is to send the message subscribe hyperchem to 'hyperchem-request@hyper.com'. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From polowin@hyper.hyper.com Wed Apr 17 12:14 EDT 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.1/950822.1) id MAA20495; Wed, 17 Apr 1996 12:14:31 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id MAA00659; Wed, 17 Apr 1996 12:16:18 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA01498; Wed, 17 Apr 96 12:13:39 -0400 Date: Wed, 17 Apr 96 12:13:39 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9604171613.AA01498@hyper.hyper.com> To: "Jose Santiago Duca (h)" , chemistry@www.ccl.net Subject: Re: CCL:M:about HyperChem and Mopac Cc: jose@zeus.uncor.edu Content-Type: text Content-Length: 1446 Status: RO > Date: Fri, 12 Apr 1996 14:16:25 -0300 > From: "Jose Santiago Duca (h)" > > I have just a little question about HyperChem, since I am not too much > familiarized with this package, but with Ampac and Mopac. > Is there any possibility of reading the Am(Mo)pac density matrix with > HyperChem in order to avoid a single point calculation each time I need > to work with spin or charge surfaces plots? > I suspect the answer is affirmative (via using a script file, maybe), > but I don't know how to handle it, so could anybody help me, please? I think that it would be possible, in principle, to process such a density matrix so that it could be read by HyperChem for SGI or by ChemPlus for Windows (the Molecule Presentations module). In either case, the data would be included in a .HIN-format file. However, I have not heard of anyone having set up a process to do that conversion for Ampac or Mopac data. (The HyperChem for SGI package includes such a process to read Gaussian grid data.) It is not possible to import such information to HyperChem for Windows. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From owner-chemistry@ccl.net Sat Apr 20 06:20 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA18589; Sat, 20 Apr 1996 06:20:04 -0400 (EDT) Received: from ursa.cus.cam.ac.uk for rlm1003@cus.cam.ac.uk by bedrock.ccl.net (8.7.1/950822.1) id GAA19605; Sat, 20 Apr 1996 06:20:02 -0400 (EDT) Received: from apus.cus.cam.ac.uk [131.111.8.2] (ident = root) by ursa.cus.cam.ac.uk with smtp (Smail-3.1.29.0 #77) id m0uAZlo-00011CC; Sat, 20 Apr 96 11:20 BST Received: by apus.cus.cam.ac.uk (Smail-3.1.29.0 #36) id m0uAZlm-00033yC; Sat, 20 Apr 96 11:19 BST Message-Id: Date: Sat, 20 Apr 96 11:19 BST From: rlm1003@cus.cam.ac.uk (Ricardo) To: CHEMISTRY@ccl.net Subject: CCL: Spherical truncation in simulations Content-Type: text Content-Length: 735 Status: RO Dear netters, I'm simulating water using the Ewald sum, on one hand, and using a straight spherical truncation of the electrostatic interactions, on the other. I'm doing NPT Monte Carlo runs near room temperature. My problem is that, while I get the right density using the Ewald sum, when I use spherical truncation the density is smaller by about 10%. Is this sort of effect to be expected when long-range forces are treated by simply truncating them at a given cutoff? Any comments and/or references would be much appreciated. R. L. Mancera Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW, UK Tel: +44 1223 336353 Fax: +44 1223 336362 E-mail: rlm1003@cus.cam.ac.uk From info@virtualchemistry.com Fri Apr 19 20:40 EDT 1996 Received: from radserv1.connectnet.com for info@virtualchemistry.com by www.ccl.net (8.7.1/950822.1) id UAA17394; Fri, 19 Apr 1996 20:40:32 -0400 (EDT) Received: from max-rb-240.connectnet.com (max-rb-240.connectnet.com [204.252.1.240]) by radserv1.connectnet.com (1.0.0/VSENDMAIL-1.0) with SMTP id AAA10398 for ; Sat, 20 Apr 1996 00:40:21 GMT Received: by max-rb-240.connectnet.com with Microsoft Mail id <01BB2E17.0CECED80@max-rb-240.connectnet.com>; Fri, 19 Apr 1996 17:38:41 -0700 Message-ID: <01BB2E17.0CECED80@max-rb-240.connectnet.com> From: Virtual Chemistry To: "'chemistry@www.ccl.net'" Subject: Free PC Viewer from Virtual Chemistry Date: Fri, 19 Apr 1996 16:43:34 -0700 MIME-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Content-Length: 1026 Status: RO In conjunction with an ongoing scientific animation contract, Virtual Chemistry has developed a PC molecular graphics viewer that has been designed to produce high quality visualizations and hardcopy stills. The viewer is based on the OpenGL 3D graphics standard and has been developed for Windows 95 and NT PCs. The initial version of this viewer is currently *freely* available at http://www.VirtualChemistry.com. Virtual Chemistry, Inc. (VCI), founded in January 1996, is a consulting company specializing in producing high quality scientific video animations, contract programming services and molecular modeling applications. For more information visit our home page or send email to info@VirtualChemistry.com. ///////////////////////////////////////////////////////////////////////////// Sincerely, Virtual Chemistry, Inc. Terry Coley (619) 587 8699 Jon Hurley www.VirtualChemistry.com Tom Thacher info@VirtualChemistry.com