From chemistry-request@www.ccl.net Mon Oct 5 15:40:38 1998 Received: from cz2.chem.niu.edu (cz2.chem.niu.edu [131.156.9.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA26931 Mon, 5 Oct 1998 15:40:38 -0400 (EDT) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA23875; Mon, 5 Oct 98 13:42:48 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA22327; Mon, 5 Oct 98 14:50:12 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id OAA09905; Mon, 5 Oct 1998 14:40:14 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <3619209D.31DF@smb.chem.niu.edu> Date: Mon, 05 Oct 1998 14:40:13 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: computational chemistry list Subject: ECCC5 Registration Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Registration for the 5th Electronic Computational Chemistry Conference (ECCC5) is now underway. Registration is free and optional. If you wish to participate in the discussions of the articles, then you must register. If you just wish to view and read the articles, you do not need to register. Registration can be found at the ECCC5 home page: http://hackberry.chem.niu.edu/ECCC5/ Abstracts will be avialable shortly from this location as well. The full articles will be available at the start of the conference, November 2, 1998. Steve Bachrach on behalf of the ECCC5 Scientific organizing Committe -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From jolanala@amu.edu.pl Wed Oct 7 03:53:26 1998 Return-Path: Received: from main.amu.edu.pl (main.amu.edu.pl [150.254.65.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA21290 Wed, 7 Oct 1998 03:53:21 -0400 (EDT) Received: from main.amu.edu.pl (jolanala@main.amu.edu.pl [150.254.65.2]) by main.amu.edu.pl (8.8.8/8.8.8) with SMTP id JAA29895 for ; Wed, 7 Oct 1998 09:52:37 +0200 (MET DST) Date: Wed, 7 Oct 1998 09:52:36 +0200 (MET DST) From: Jolanta Latosinska To: CHEMISTRY-REQUEST@www.ccl.net Subject: diatomic molecules Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, Does anybody try to calculate EFG tensor for diatomic molecules? I tried to do and used the same keywords as usual but gradies were not calculated. I will be much gratefull for any suggestions, Jola From chemistry-request@www.ccl.net Wed Oct 7 03:36:29 1998 Received: from moorea.uni-muenster.de (MOOREA.UNI-MUENSTER.DE [128.176.126.33]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA21259 Wed, 7 Oct 1998 03:36:27 -0400 (EDT) Received: from localhost (chan@localhost) by moorea.uni-muenster.de (8.8.7/8.7.5) with ESMTP id HAA33012; Wed, 7 Oct 1998 07:36:12 GMT Date: Wed, 7 Oct 1998 09:36:12 +0200 (MES) From: "Jerry C.C. Chan" To: Kharroubi Mohamed cc: chemistry@www.ccl.net Subject: Re: CCL:Iodine basis sets In-Reply-To: <9810051508.AA18296@cit.enscm.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Kharroubi, Have a look at http://www.emsl.pnl.gov:2080/forms/basisform.html Good luck, Jerry > I am looking for iodine basis sets (other than 3-21g) for use in the > Gaussian 94 program. More specifically, does any of you know if 6-31g* > basis set has been developped for I. Thanks in advance. ****************************************************************** * Jerry Chun Chung CHAN chan@uni-muenster.de * * Universitaet Muenster phone: 0049-251-83-29156 * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@www.ccl.net Wed Oct 7 07:58:05 1998 Received: from FRCU.EUN.EG (FRCU.EUN.EG [193.227.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA22203 Wed, 7 Oct 1998 07:58:02 -0400 (EDT) From: HILAL2@FRCU.EUN.EG Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V5.1-9 #20502) id <01J2OVEMVIJK0001XR@FRCU.EUN.EG> for chemistry@www.ccl.net; Wed, 7 Oct 1998 13:27:28 +0200 Date: Wed, 07 Oct 1998 13:27:27 +0200 Subject: DZ and TZ basis sets To: chemistry@www.ccl.net Message-id: <01J2OVEMXE2A0001XR@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@www.ccl.net" X-VMS-Cc: HILAL2 MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Dear ccl's I would like to appreciate greately if any one send me further information and theoretical background about the DZ and TZ basis sets. I am very interesting with a theoretical vision of this kind of basis sets From chemistry-request@www.ccl.net Wed Oct 7 08:10:12 1998 Received: from zzmkgtw.zzmk.unizh.ch (zzmkgtw.unizh.ch [130.60.67.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA22249 Wed, 7 Oct 1998 08:10:09 -0400 (EDT) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA08383; Wed, 7 Oct 1998 13:09:55 +0100 Message-Id: <3.0.3.32.19981007131423.00689a80@highdent> X-Sender: toukie@highdent (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Wed, 07 Oct 1998 13:14:23 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: ? re Babel 1.6 for DOS Cc: toukie@zui.unizh.ch Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues; After a MOPAC 6.0 run, I obtained a MOPAC.out file and a MOPAC.arc file. I would like to know if there is a way of converting either of these structural files to the Sybyl .mol2 format using Babel 1.6 for DOS that would _also_ incorporate the Mulliken partial atomic charges into the Sybyl .mol2 output? Any suggestions as to whether this is possible, and (if so) what is the relevant command line? Thanks, S. Shapiro toukie@zui.unizh.ch From chemistry-request@www.ccl.net Wed Oct 7 11:28:57 1998 Received: from carpincho.overnet.com.ar (carpincho.overnet.com.ar [200.10.96.19]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA24489 Wed, 7 Oct 1998 11:28:54 -0400 (EDT) Received: from nppp70.overnet.com.ar (nppp70.overnet.com.ar [200.16.162.74]) by carpincho.overnet.com.ar (8.8.8/8.8.5) with SMTP id MAA18332 for ; Wed, 7 Oct 1998 12:43:28 -0300 Message-Id: <3.0.5.16.19981007121818.107f8812@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (16) Date: Wed, 07 Oct 1998 12:18:18 To: chemistry@www.ccl.net From: "Dr. M. Daniel Glossman" Subject: molden Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: Is there any way to turn off the logo in the hardcopies obtained using Molden 3.4 for Windows NT? Thanks in advance Daniel Glossman glossman@overnet.com.ar From chemistry-request@www.ccl.net Wed Oct 7 16:26:03 1998 Received: from mail2.organik.uni-erlangen.de (lesath.organik.uni-erlangen.de [131.188.128.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA07964 Wed, 7 Oct 1998 16:26:02 -0400 (EDT) Received: from wtewael.organik.uni-erlangen.de (wtewael [131.188.128.216]) by mail2.organik.uni-erlangen.de (8.8.8/8.1.4-FAU) with ESMTP id WAA11300; Wed, 7 Oct 1998 22:23:23 +0200 (MET DST) Received: (from wdi@localhost) by wtewael.organik.uni-erlangen.de (8.8.7/8.1.59-FAU) id UAA10834; Wed, 7 Oct 1998 20:23:23 GMT From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9810072123.ZM10832@torvs.ccc.uni-erlangen.de> Date: Wed, 7 Oct 1998 21:23:22 +0000 In-Reply-To: "LOEFFLER,DR,GERALD FEM BENAT" "CCL:Graph Layout in 2D" (Oct 6, 9:26) References: <4195A3C6D39BD11189C30020AFFC17588F3C17@vieexch1.vie.at.bic> Reply-To: Wolf-Dietrich.Ihlenfeldt@CCC.Chemie.Uni-Erlangen.DE X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: "LOEFFLER,DR,GERALD FEM BENAT" Subject: Re: CCL:Graph Layout in 2D Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit On Oct 6, 9:26, LOEFFLER,DR,GERALD FEM BENAT wrote: > Subject: CCL:Graph Layout in 2D > > > What algorithms and implementations of these algorithms (in > Java?) are available to "intelligently" lay out a general > graph in 2D? The resulting layout should contain a minimum > number of overlaps of nodes and edges. > Have a look at the graph layout systems daVinci http://www.informatik.uni-bremen.de/~davinci/ and Graphlet http://www.fmi.uni-passau.de/Graphlet/ Both probably do more than you requested. >-- End of excerpt from LOEFFLER,DR,GERALD FEM BENAT -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566 From chemistry-request@www.ccl.net Mon Oct 5 10:57:09 1998 Received: from hermes.iupui.edu (hermes.iupui.edu [134.68.220.31]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA24011 Mon, 5 Oct 1998 10:57:08 -0400 (EDT) Received: from topaz.iupui.edu (root@topaz.iupui.edu [134.68.220.72]) by hermes.iupui.edu (8.9.1/8.9.1/1.18IUPUIPO) with ESMTP id JAA25219 for ; Mon, 5 Oct 1998 09:57:11 -0500 (EST) Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by topaz.iupui.edu (8.9.1/8.9.1) with SMTP id JAA11053 for ; Mon, 5 Oct 1998 09:57:07 -0500 (EST) Message-ID: Date: 5 Oct 1998 09:55:46 -0500 From: "Boyd" Subject: new resource To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.0.0 CCLers, We are pleased to announce the publication of Volume 12 of REVIEWS IN COMPUTATIONAL CHEMISTRY. This Wiley book is edited by Professors K. B. Lipkowitz and D. B. Boyd. The coverage in this volume is: o calculation of free energy and entropy by simulations o molecular dynamics with internal coordinate constraints o simulation of water physisorption at metal interfaces o quantum-based analytic potentials in materials simulation o quantum methods for computing nonlinear optical properties o sensitivity analysis in molecular simulations o prediction of crystal polymorphs o history of computational chemistry in France This volume presents also data on the job market for computational chemists. The ISBN of Volume 12 is 0-471-24671-9. More information, including complete author and subject indexes, can be found online at http://chem.iupui.edu/rcc/rcc.html. Thanks, Don Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry Editor, Journal of Molecular Graphics and Modelling (newly associated with the ACS COMP division) Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. E-mail boyd@chem.iupui.edu