From ccl@www.ccl.net Wed Feb 5 07:21:12 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id GAA20465; Wed, 5 Feb 1997 06:35:05 -0500 (EST) Received: from ns1.tu-graz.ac.at for hassler@ftug01.dnet.tu-graz.ac.at by bedrock.ccl.net (8.8.3/950822.1) id GAA01804; Wed, 5 Feb 1997 06:34:57 -0500 (EST) From: Received: from FTUG01.DECnet MAIL11D_V3 by ns1.tu-graz.ac.at (5.57/Ultrix3.0-C) id AA24345; Wed, 5 Feb 97 12:34:19 +0100 Date: Wed, 5 Feb 97 12:34:19 +0100 Message-Id: <9702051134.AA24345@ns1.tu-graz.ac.at> To: FULTRX"chemistry@ccl.net"@ccl.net Subject: spectra visualization Dear members of CCL! I am looking for a program that depicts and draws (visualizes) IR spectra and Raman spectra if you input calculated ab initio wavenumbers and relative (IR,Ra) intensities. I guess there are programs that use an appropriate output of gamess or gaussian? I hope you can help me! Nice greetings to everyone K. Hassler (Department of inorganic chemistry, TU Graz, Austria) present e-mail: hassler@ftug01.tu-graz.ac.at From ccl@www.ccl.net Wed Feb 5 09:34:18 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA21128; Wed, 5 Feb 1997 08:51:02 -0500 (EST) Received: from ns.devinci.fr for ludman@austerlitz.devinci.fr by bedrock.ccl.net (8.8.3/950822.1) id IAA03719; Wed, 5 Feb 1997 08:50:01 -0500 (EST) Received: from austerlitz.fr. (austerlitz.devinci.fr [193.107.160.187]) by ns.devinci.fr (8.7.5/8.6.12) with SMTP id OAA07118 for ; Wed, 5 Feb 1997 14:46:24 +0100 Received: by austerlitz.fr. (SMI-8.6/SMI-SVR4) id NAA15546; Wed, 5 Feb 1997 13:03:28 GMT Date: Wed, 5 Feb 1997 13:03:28 GMT From: ludman@austerlitz.devinci.fr (Irene Ludman) Message-Id: <199702051303.NAA15546@austerlitz.fr.> To: CHEMISTRY@ccl.net Subject: CALL FOR PAPERS : IWCS'97 MIME-Version: 1.0 Content-Type: text/plain; charset=unknown-8bit Content-Transfer-Encoding: 8bit CALL FOR PAPERS 1st INTERNATIONAL WORKSHOP ON COMPUTATIONAL SEMIOTICS 26th - 27th May, 1997 Pôle Universitaire Léonard de Vinci PARIS - LA DEFENSE - FRANCE TOPICS SEMIOTICS OF TEXT : Suzanne Bertrand-Gastaldy, University of Montreal Computers are increasingly used to assist text analysis for cognitive, literary, anthropological, sociological, documentary, etc. research. The workshop will focus on actual realisations, on the possibilities and limits of methodologies and existing tools to take into account the complex and multidimensional nature of texts, allowing multiple points of views for a variety of user needs. Issues such as desirable features of text analysis software, robustness and conviviality of implantations, interaction between corpora and users, constraints that actual tools put upon kinds of analyses and coding choices, the ability to elaborate models of electronic analytical tools suited to different semiotic theories, semiotical foundations of markup languages are examples of possible debates. SEMIOMETHODOLOGY : Claude Vogel, Léonard de Vinci University Several genres are currently under investigation for semiotic studies : electronic mail, news, corporate information, Web publishing. The flood of full text is overflowing semantic analysis, and this major paradigm break leads us to reconsider our approach of text processing. The size of these new corpora, the lack of consistency of information, the physical scattering of the basic units of texts, make the classical documentary solutions very uncomfortable. Instead, the semiotic based analysis seems to be a highly compelling perspective. It is focused on chronology; it provides a way to build transitive narratives throughout large amounts of data, and it does not require the understanding of the details of each local grammatical sentence in order for a global plot to be elaborated. This promising trend may give a second wind to ethnomethodology. For this reason, it is more appropriate to use the term "semiomethodology" when evoking this attempt to rationalize the computational approach of the symbolic dynamics which underlie collaborative production. ORGANIZATIONAL SEMIOTICS : Kathleen Carley, Carnegie Mellon University Organizational semiotics is the semiotics of organizations and organizational dimensions of textual semiotics. The objective of this workshop is to define the boundaries of this new specialty. Specifically, we will address the issue of : "How can semiotic analysis of interpersonal and corporate exchanges be used to reveal, evaluate, and contrast the underlying organizational logics and changes in these logics over time ?" Recent advances in textual analysis are facilitating this endeavor and creating new opportunities for understanding organizational behavior. Critical issues in the area of organizational semiotics include : 1) how to quickly and reliably analyze large quantities of texts, 2) how to reduce textual data to an empirical form that can be combined with other types of data and analyzed statistically, 3) how to identify corporate texts (those representing the "view" of the organization as an entity) and address issues of authorship, and 4) how to identify institutional constraints on the production and maintenance of corporate texts. New and innovative computational methods for empirically analyzing texts are being developed to address these and related concerns. These techniques have the potential to move textual analysis beyond counting words or locating a few themes or concepts. This section will focus on the issues involved in performing organizational semiotics with particular attention to the new computationally based techniques for facilitating organizational analysis that increase the ease, speed or reliability of coding texts and generate information that can be analyzed statistically. BIOSEMIOTICS : Jean-Claude Heudin, Léonard de Vinci University Recently, algorithms and architectures based on models derived from biological systems have been receiving an increasing amount of interest. This section will explore how such new approaches and techniques could be used for managing large amount of information exchanges on Internet or Intranet. Topics of particular interest include, but are not limited to, applications of agent-based systems, autonomous and evolving agents, genetic algorithms and programming, neural networks, cellular automata etc. to text stream analysis and in the more general framework of semiotics analysis. SUBMISSION OF PAPERS Send four copies of an abstract (approximately 500 words) in english or email it to : Irène Ludman - IWCS'97 Pôle Universitaire Léonard de Vinci 92916 PARIS-LA DEFENSE-CEDEX, FRANCE Phone: (33) 01 41 16 73 05 Fax : (33) 01 41 16 73 35 Email : irene.ludmann@devinci.fr DEADLINES Submission of abstracts by 1st April 1997 Acceptance notification to authors by 15th April 1997 Submission of full papers by 12th May 1997 ORGANIZING COMMITTEE Claude Vogel (chairman) Suzanne Bertrand-Gastaldy Kathleen Carley Jean-Claude Heudin PROGRAM COMMITTE Pierre Boudon (canada) Guillaume Deffuant (France) Evelyne Lutton (France) Joe Porac (USA) Carl Roberts (USA) J. Sebeok (Canada) Peter Stockinger (France) Bill Turner (France) For more information please visit the following Web page : http://www.devinci.fr/home/actua.htm From ccl@www.ccl.net Wed Feb 5 10:25:03 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA21983; Wed, 5 Feb 1997 10:05:31 -0500 (EST) Received: from hrz-fserv7.hrz.uni-kassel.de for gdanitz@hrz-serv1.hrz.uni-kassel.de by bedrock.ccl.net (8.8.3/950822.1) id KAA06993; Wed, 5 Feb 1997 10:05:29 -0500 (EST) Received: from hrz-serv1.hrz.uni-kassel.de (hrz-serv1.hrz.uni-kassel.de [141.51.192.30]) by hrz-fserv7.hrz.uni-kassel.de (8.8.4/8.8.4) with ESMTP id QAA27973 for ; Wed, 5 Feb 1997 16:05:21 +0100 Received: (from gdanitz@localhost) by hrz-serv1.hrz.uni-kassel.de (8.8.4/8.8.4) id PAA21912 for chemistry@ccl.net; Wed, 5 Feb 1997 15:47:55 +0100 From: Robert Gdanitz Message-Id: <199702051447.PAA21912@hrz-serv1.hrz.uni-kassel.de> Subject: crystal packing calculations and programs To: chemistry@ccl.net (Computational Chemistry List) Date: Wed, 5 Feb 1997 15:47:55 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Colleagues: Concerning the discussion of crystal structure prediction, I would like point out a few things that might be of interest for scientists working in the topic: * My review called "Ab-Initio Prediction of Possible Molecular Crystal Structures" has just been published by Wiley & Sons in the book "Theoretical Aspects and Computer Modeling," edited by A. Gavezzotti. It also describes the algorithm of my paper "Prediction of molecular crystal structures by Monte Carlo simulated annealing without reference to diffraction data," Chem. Phys. Lett. 190 (1992) 391, in a more didactical way. In "Are Crystal Structures Predictable?," Acc. Chem. Res. 27 (1994) 309, Gavezzotti assesses the computer software used in this work and later (mainly by Karfunkel), as "presumably the best available at the moment". * I have originally written this software for Karplus' "CHARMm", but I recently generated a separate Fortran Code, which is to be interfaced to an arbitrary molecular modeling program. This code now is being used by Hoechst/Germany. My original software (see above) meanwhile has found its way from Ciba-Geigy/ Switzerland into Cerius2 of MSI (without making me rich - contrary to a royalty agreement with MSI/Cambridge). * To the question of predicting the space group, I would like to point out, that already in the first paper of my method (see above), it has been demonstrated, how the space group can be determined by assuming no symmetry and varying Z. However, because owing to increasing problems with the optimization of each Monte-Carlo trial structure, this approach is, in general, likely to be less efficient than simply scanning all possible space groups. First of all there is only a finite number (230 including the enantiomorphic pairs) of which only a small subset is found for organic molecular crystals, the no. most probable groups being about 20. Additionally there is the problem of the possibility of varying numbers of molecules in the asymmetric unit, which may cause additional problems (see e.g. the above book for more details). Anyway, since computers presently can expected to become 10 times faster every 5 years, there is hope, that problems that now appear to be much too time consuming to be solvable, become tractable in the near future. In 1989, when I started to develop the method mentioned above, I barely could get enough CPU-time - I do not believe I would have made it 5 years earlier! Robert -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4120 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany From ccl@www.ccl.net Wed Feb 5 11:26:59 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA22681; Wed, 5 Feb 1997 11:09:16 -0500 (EST) Received: from ns.devinci.fr for ludman@austerlitz.devinci.fr by bedrock.ccl.net (8.8.3/950822.1) id LAA09089; Wed, 5 Feb 1997 11:09:12 -0500 (EST) Received: from austerlitz.fr. (austerlitz.devinci.fr [193.107.160.187]) by ns.devinci.fr (8.7.5/8.6.12) with SMTP id RAA20962 for ; Wed, 5 Feb 1997 17:05:31 +0100 Received: by austerlitz.fr. (SMI-8.6/SMI-SVR4) id PAA03200; Wed, 5 Feb 1997 15:22:27 GMT Date: Wed, 5 Feb 1997 15:22:27 GMT From: ludman@austerlitz.devinci.fr (Irene Ludman) Message-Id: <199702051522.PAA03200@austerlitz.fr.> To: chemistry@ccl.net Subject: CALL FOR PAPERS : IWCS'97 MIME-Version: 1.0 Content-Type: text/plain; charset=unknown-8bit Content-Transfer-Encoding: 8bit CALL FOR PAPERS 1st INTERNATIONAL WORKSHOP ON COMPUTATIONAL SEMIOTICS 26th - 27th May, 1997 Pôle Universitaire Léonard de Vinci PARIS - LA DEFENSE - FRANCE TOPICS SEMIOTICS OF TEXT : Suzanne Bertrand-Gastaldy, University of Montreal Computers are increasingly used to assist text analysis for cognitive, literary, anthropological, sociological, documentary, etc. research. The workshop will focus on actual realisations, on the possibilities and limits of methodologies and existing tools to take into account the complex and multidimensional nature of texts, allowing multiple points of views for a variety of user needs. Issues such as desirable features of text analysis software, robustness and conviviality of implantations, interaction between corpora and users, constraints that actual tools put upon kinds of analyses and coding choices, the ability to elaborate models of electronic analytical tools suited to different semiotic theories, semiotical foundations of markup languages are examples of possible debates. SEMIOMETHODOLOGY : Claude Vogel, Léonard de Vinci University Several genres are currently under investigation for semiotic studies : electronic mail, news, corporate information, Web publishing. The flood of full text is overflowing semantic analysis, and this major paradigm break leads us to reconsider our approach of text processing. The size of these new corpora, the lack of consistency of information, the physical scattering of the basic units of texts, make the classical documentary solutions very uncomfortable. Instead, the semiotic based analysis seems to be a highly compelling perspective. It is focused on chronology; it provides a way to build transitive narratives throughout large amounts of data, and it does not require the understanding of the details of each local grammatical sentence in order for a global plot to be elaborated. This promising trend may give a second wind to ethnomethodology. For this reason, it is more appropriate to use the term "semiomethodology" when evoking this attempt to rationalize the computational approach of the symbolic dynamics which underlie collaborative production. ORGANIZATIONAL SEMIOTICS : Kathleen Carley, Carnegie Mellon University Organizational semiotics is the semiotics of organizations and organizational dimensions of textual semiotics. The objective of this workshop is to define the boundaries of this new specialty. Specifically, we will address the issue of : "How can semiotic analysis of interpersonal and corporate exchanges be used to reveal, evaluate, and contrast the underlying organizational logics and changes in these logics over time ?" Recent advances in textual analysis are facilitating this endeavor and creating new opportunities for understanding organizational behavior. Critical issues in the area of organizational semiotics include : 1) how to quickly and reliably analyze large quantities of texts, 2) how to reduce textual data to an empirical form that can be combined with other types of data and analyzed statistically, 3) how to identify corporate texts (those representing the "view" of the organization as an entity) and address issues of authorship, and 4) how to identify institutional constraints on the production and maintenance of corporate texts. New and innovative computational methods for empirically analyzing texts are being developed to address these and related concerns. These techniques have the potential to move textual analysis beyond counting words or locating a few themes or concepts. This section will focus on the issues involved in performing organizational semiotics with particular attention to the new computationally based techniques for facilitating organizational analysis that increase the ease, speed or reliability of coding texts and generate information that can be analyzed statistically. BIOSEMIOTICS : Jean-Claude Heudin, Léonard de Vinci University Recently, algorithms and architectures based on models derived from biological systems have been receiving an increasing amount of interest. This section will explore how such new approaches and techniques could be used for managing large amount of information exchanges on Internet or Intranet. Topics of particular interest include, but are not limited to, applications of agent-based systems, autonomous and evolving agents, genetic algorithms and programming, neural networks, cellular automata etc. to text stream analysis and in the more general framework of semiotics analysis. SUBMISSION OF PAPERS Send four copies of an abstract (approximately 500 words) in english or email it to : Irène Ludman - IWCS'97 Pôle Universitaire Léonard de Vinci 92916 PARIS-LA DEFENSE-CEDEX, FRANCE Phone: (33) 01 41 16 73 05 Fax : (33) 01 41 16 73 35 Email : irene.ludmann@devinci.fr DEADLINES Submission of abstracts by 1st April 1997 Acceptance notification to authors by 15th April 1997 Submission of full papers by 12th May 1997 ORGANIZING COMMITTEE Claude Vogel (chairman) Suzanne Bertrand-Gastaldy Kathleen Carley Jean-Claude Heudin PROGRAM COMMITTE Pierre Boudon (canada) Guillaume Deffuant (France) Evelyne Lutton (France) Joe Porac (USA) Carl Roberts (USA) J. Sebeok (Canada) Peter Stockinger (France) Bill Turner (France) For more information please visit the following Web page : http://www.devinci.fr/home/actua.htm From eugenef@erols.com Wed Feb 5 15:21:10 1997 Received: from smtp1.erols.com for eugenef@erols.com by www.ccl.net (8.8.3/950822.1) id OAA24651; Wed, 5 Feb 1997 14:32:27 -0500 (EST) Received: from LOCALNAME (trn-as1s44.erols.com [207.96.35.44]) by smtp1.erols.com (8.8.5/8.8.5) with SMTP id OAA24908 for ; Wed, 5 Feb 1997 14:33:45 -0500 Message-ID: <32F90753.176F@erols.com> Date: Wed, 05 Feb 1997 14:18:59 -0800 From: "Eugene D. Fleischmann" Reply-To: eugenef@erols.com Organization: Q-Chem, Inc. X-Mailer: Mozilla 3.01 (Win95; I; 16bit) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: subscribe Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit subscribe eugenef@erols.com -- +-------------------------------------------------------------------+ + Eugene Fleischmann, Ph.D. URL: www.q-chem.com + + Director of Sales Voice: (609) 896-3942 + + 317 Whipple St. FAX: (609) 896-1244 + + Pittsburgh, PA 15218 Email: gene@q-chem.com + +-------------------------------------------------------------------+