From chemistry-request@server.ccl.net Sat Apr 8 00:21:26 2000 Received: from atc.atccu.chula.ac.th (un@atc.atccu.chula.ac.th [192.207.64.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA18557 for ; Sat, 8 Apr 2000 00:21:24 -0400 Received: from localhost (un@localhost) by atc.atccu.chula.ac.th (8.9.1/8.9.1) with ESMTP id LAA18340 for ; Sat, 8 Apr 2000 11:35:31 +0700 Date: Sat, 8 Apr 2000 11:35:31 +0700 (ICT) From: chinapong kritayakornupong To: chemistry@ccl.net Subject: about Schakal format Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, What is program that can convert XYZ coordinates to Schakal format? I try to use Babel program but it not work. Sincerely Your, Chinapong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %% Chinapong Kritayakornupong %% %% M.Sc. student %% %% Department of Chemistry %% %% Faculty of Science %% %% Chulalongkorn University %% %% Thailand 10330 %% %% Office Room (66)(2)2185221-2 %% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From chemistry-request@server.ccl.net Fri Apr 7 22:36:26 2000 Received: from lrz.uni-muenchen.de (root@lsanca1-ar99-078-042.biz.dsl.gtei.net [4.3.78.42]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA18221 for ; Fri, 7 Apr 2000 22:36:25 -0400 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id TAA20070; Fri, 7 Apr 2000 19:36:16 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14574.39712.518447.787212@lrz.uni-muenchen.de> Date: Fri, 7 Apr 2000 19:36:16 -0700 (PDT) To: , Subject: Fungimol, a Brenner potential NanoCAD X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid http://www.infoscreen.com/fungimol/ Fungimol Documentation Contents Fungimol is a extensible system for designing atomic-scale objects. This is release 0.1.1 of Fungimol. The low release number means that is has obvious known bugs, the API for plugins is likely to change, and even the URL for this document is likely to change. However, when it is used it seems fairly stable; I don't know any way to crash it right now, and there were no crashes in the recent past that were not firmly connected in my mind to subsequent bug fixes. System Requirements, Features, Missing Features, and Bugs Download Instructions Tutorial: Building a Buckygun (10MB) The Plugin Architecture Generic Linux Joystick Support Space Orb Support Command Summary Exploring the Keyboard Commands Coding Conventions Copyright and License Fungimol (including this document) is distributed under the terms of the GNU Library General Public License. This license is flexible enough to permit creating proprietary plugins under certain circumstances. Binary versions of Fungimol link with other software that has other licenses. See the NOTICES.txt file for details about the other software, or see COPYING.txt for the GNU Library General Public License. Copyright 2000 Tim Freeman From chemistry-request@server.ccl.net Sat Apr 8 05:39:54 2000 Received: from matrix.chem.jyu.fi (matrix.chem.jyu.fi [130.234.8.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA19997 for ; Sat, 8 Apr 2000 05:39:54 -0400 Received: (from eloranta@localhost) by matrix.chem.jyu.fi (8.9.3/8.9.3) id MAA05018 for chemistry@ccl.net; Sat, 8 Apr 2000 12:37:49 +0300 From: Jussi Eloranta Message-Id: <200004080937.MAA05018@matrix.chem.jyu.fi> Subject: basis sets for excited states To: chemistry@ccl.net Date: Sat, 8 Apr 2000 12:37:48 +0300 (EEST) X-Mailer: ELM [version 2.5 PL1] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear netters, Can someone provide me pointers for basis sets which have been optimized for both atomic ground and excited states and also include neccessary functions for describing chemical bonding in these states? Best regards, Jussi Eloranta Department of Chemistry University of Jyvaskyla Finland From chemistry-request@server.ccl.net Sat Apr 8 08:32:37 2000 Received: from salve.edu (root@mail.salve.edu [208.131.51.14]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA21570 for ; Sat, 8 Apr 2000 08:32:37 -0400 Received: from salve5.salve.edu (salve5.salve.edu [208.131.51.7]) by salve.edu (8.9.3 (MessagingDirect 1.0.2)/8.9.3) with ESMTP id IAA03727; Sat, 8 Apr 2000 08:30:36 -0400 Date: Sat, 8 Apr 2000 08:22:53 -0400 (EDT) From: Ascanio DiPippo To: Rajarshi Guha cc: CompuChem List Subject: Re: CCL:Comp Chem Lab Design In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII No On Fri, 7 Apr 2000, Rajarshi Guha wrote: > On Fri, 7 Apr 2000, Charlie Laughton wrote: > > > Dear All, > > > > I have the opportunity to design from scratch a new comp. chem. facility > > of about 50 sq. m. Our current layout is very basic - just desking > > against the walls. It would be nice to have something that created a > > more inspiring environment. > > > > Does'nt a comp chem lab just need computers? > > =============================================================== > Rajarshi Guha | ...but there was no one > Dept. of Chemistry | in it........ > IIT Kharagpur. | > | RG. > email: rajarshi@presidency.com | > rajarshi@cts.iitkgp.ernet.in | > web : www.psynet.net/jijog | > =============================================================== > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > >