From chemistry-request@server.ccl.net Mon Oct 4 04:44:09 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA12504 for ; Mon, 4 Oct 1999 04:44:09 -0400 Received: from ewey.excite.com (ewey-rwcmta.excite.com [198.3.99.191]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id EAA18503 for ; Mon, 4 Oct 1999 04:36:13 -0400 (EDT) Received: from claude.excite.com ([199.172.152.181]) by ewey.excite.com (InterMail v4.01.01.07 201-229-111-110) with ESMTP id <19991004083543.PSSQ27120.ewey@claude.excite.com> for ; Mon, 4 Oct 1999 01:35:43 -0700 From: "Zilvinas Rinkevicius" To: chemistry@ccl.net Subject: Fullerenes Message-Id: <939026143.16460.641@excite.com> Date: Mon, 04 Oct 1999 01:35:43 PDT X-Mailer: Excite Mail X-Sender-Ip: 193.219.62.129 MIME-Version: 1.0 Content-Type: text/plain Hello, Can anyone point me at software or code for Cartesian coordinates and probably Z-matrix generation of C60,C70,C84 and others fullerenes Cn 60; Mon, 4 Oct 1999 04:52:11 -0400 Received: from ruppert.phys.chemie.tu-muenchen.de by mailrelay2.lrz-muenchen.de for @dfvgate.lrz-muenchen.de:chemistry@ccl.net; Mon, 4 Oct 1999 10:44:14 +0200 Received: from physik.tu-muenchen.de by ruppert.phys.chemie.tu-muenchen.de via ESMTP (940816.SGI.8.6.9/930416.SGI) for id KAA05456; Mon, 4 Oct 1999 10:44:13 +0200 Sender: tmehnert@physik.tu-muenchen.de Message-Id: <37F868DB.4D8637F6@physik.tu-muenchen.de> Date: Mon, 04 Oct 1999 10:44:12 +0200 From: Mehnert Thomas X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: DFT - MP2 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi alltogether, Can anybody help me? What method DFT or MP2 (or LMP2) calculates frequencies and relative energies more accurate? I heard a lot of contrary opinions so please reply only to me if you REALLY know the answer. Thanks in advance Thomas Mehnert From chemistry-request@server.ccl.net Mon Oct 4 08:11:28 1999 Received: from mailserv.mta.ca (root@mailserv.mta.ca [138.73.101.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA14165 for ; Mon, 4 Oct 1999 08:11:27 -0400 Received: from sage.mta.ca (smtp.mta.ca [138.73.101.97]) by mailserv.mta.ca (8.9.3/8.9.3) with ESMTP id JAA07095 for ; Mon, 4 Oct 1999 09:03:32 -0300 (ADT) Received: from m0612.mta.ca (host-22-237.mta.ca [138.73.22.237]) by sage.mta.ca (8.9.3/8.9.3) with SMTP id JAA30436 for ; Mon, 4 Oct 1999 09:07:08 -0300 (ADT) Message-Id: <3.0.5.32.19991004090831.007ae410@mailserv.mta.ca> X-Sender: mculf@mailserv.mta.ca X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Mon, 04 Oct 1999 09:08:31 -0300 To: CHEMISTRY@ccl.net From: Miroslava Culf Subject: NMR software for Windows Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear All, we are planning to buy new software for NMR simulations, processing and presentation for PC running Windows. In your opinion what is the best software available for this platform - which one has the most options for processing of spectra, best simulations, and still is self explanatory and easy to use? Thanks very much for your help. Sincerely, Miroslava ___________________________________________________________ Miroslava Cuperlovic-Culf, Assistant Professor Chemistry Department 63C York St. Mount Allison University Sackville, NB E4L 1G8 Canada e-mail: mculf@mta.ca tel. 506-364-2411 http://www.mta.ca/faculty/science/chem/staff/mculf.htm ____________________________________________________________ From chemistry-request@server.ccl.net Mon Oct 4 11:58:30 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA14955 for ; Mon, 4 Oct 1999 11:58:30 -0400 Received: from havana.ks.uiuc.edu (havana.ks.uiuc.edu [130.126.120.73]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id LAA25476 for ; Mon, 4 Oct 1999 11:50:27 -0400 (EDT) Received: from geneseo.ks.uiuc.edu (geneseo.ks.uiuc.edu [130.126.120.127]) by havana.ks.uiuc.edu (8.9.1/8.9.1) with ESMTP id KAA15421 for ; Mon, 4 Oct 1999 10:50:28 -0500 (CDT) Received: (from johns@localhost) by geneseo.ks.uiuc.edu (8.9.1b+Sun/8.9.1) id KAA05164 for chemistry@www.ccl.net; Mon, 4 Oct 1999 10:50:28 -0500 (CDT) From: John Stone Message-Id: <199910041550.KAA05164@geneseo.ks.uiuc.edu> Subject: Announce: VMD 1.4 beta 1 To: chemistry@www.ccl.net Date: Mon, 4 Oct 1999 10:50:28 -0500 (CDT) X-Mailer: ELM [version 2.4ME+ PL15 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit VMD "Visual Molecular Dynamics" 1.4 beta 1 Announcement ------------------------------------------------------- The Theoretical Biophysics group at the Beckman Institute For Advanced Science and Technology, the University of Illinois (U-C), is proud to announce the release of VMD 1.4 beta 1. VMD is a package for the visualization and analysis of biomolecular systems. This software is distributed free of charge and includes source code, documentation, and precompiled binaries for IBM, HP, Linux, Sun, and SGI Unix systems, as well as Microsoft Windows 95/98/NT. The VMD documentation includes an installation guide, a users guide, and a programmers guide for interested researchers. VMD also provides on-line help through the use of an external HTML viewer. VMD development is supported by the NIH National Center for Research Resources. A full description of VMD is available via the VMD WWW home page: http://www.ks.uiuc.edu/Research/vmd/ The Theoretical Biophysics group encourages VMD users to be closely involved in the development process through reporting bugs, contributing fixes, periodical surveys and via other means. We are eager to hear from you, and thank you for using our software! -- Theoretical Biophysics Group Email: johns at ks.uiuc.edu Beckman Institute http://www.ks.uiuc.edu/~johns/ University of Illinois Phone: (217) 244-3349 405 N. Mathews Ave Urbana, IL 61801, USA Unix Is Good For You!!! From chemistry-request@server.ccl.net Mon Oct 4 12:17:10 1999 Received: from dagger.nd.edu (dagger.nd.edu [129.74.250.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA15076 for ; Mon, 4 Oct 1999 12:17:10 -0400 Received: from wagner (wagner.chem.nd.edu [129.74.80.98]) by dagger.nd.edu (8.8.8/SMS 2.0.4-beta-2) with SMTP id LAA20739 for ; Mon, 4 Oct 1999 11:09:09 -0500 (EST) Message-ID: <003301bf0e82$d48a6440$62504a81@chem.nd.edu> From: "Jaouad EL Bahraoui" To: Subject: Transition Metals Calculations Date: Mon, 4 Oct 1999 11:09:24 -0500 Dear CCL, is there some one who know how to solve this kind of errors when = calculating very large transition metals compounds, I am using qchem for = my calculation and it's seam that the grid I am using is not good!!!, = any suggestions???????=20 The metals I am studing are Co and Mo. Warning! Inaccurate integrated density: Number of electrons =3D 994 Numerical integral =3D 994.2118 Relative error =3D 0.02 % 5 -23053.8993425318 4.52E-02 000000 Warning! Inaccurate integrated density: Number of electrons =3D 994 Numerical integral =3D 994.1860 Relative error =3D 0.02 % 6 -23042.5156183672 4.44E-02 000000 Warning! Inaccurate integrated density: Number of electrons =3D 994 Numerical integral =3D 994.1909 Relative error =3D 0.02 % 7 -23046.3641392495 4.56E-02 000000 Warning! Inaccurate integrated density: Number of electrons =3D 994 Numerical integral =3D 994.1905 Relative error =3D 0.02 % 8 -23046.1420649218 4.56E-02 000000 Warning! Inaccurate integrated density: Number of electrons =3D 994 Numerical integral =3D 994.1906 From chemistry-request@server.ccl.net Mon Oct 4 16:00:47 1999 Received: from saratoga.orconet.com (saratoga.orconet.com [206.66.136.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA15903 for ; Mon, 4 Oct 1999 16:00:47 -0400 Received: from molecules.com ([216.98.228.87]) by saratoga.orconet.com (Netscape Messaging Server 3.6) with ESMTP id AAA3A43; Mon, 4 Oct 1999 12:55:55 -0700 Message-ID: <37F904A0.F5862D3F@molecules.com> Date: Mon, 04 Oct 1999 12:48:48 -0700 From: James Givens X-Mailer: Mozilla 4.6 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: Zilvinas Rinkevicius , Computational Chemistry List Subject: CCL:Fullerenes References: <939026143.16460.641@excite.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Zilvinas Rinkevicius wrote (in part): > > Can anyone point me at software or code for Cartesian coordinates > and probably Z-matrix generation of C60,C70,C84 and others fullerenes? If you are after Cartesian coordinates for fullerenes, try: http://www.webmolecules.com Look in Category 11.0 Fullerenes They have 3D models/coordinates for C20 up to C240 -- James Givens ---------------------------------------------------------------- Molecular Arts Corporation | Hanover Corporate Centre, Suite 1000 | http://www.molecules.com 1532 East Katella Avenue | Main: (714) 634-8100 Anaheim, California 92805-6627 USA | FAX: (714) 634-1999 ---------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Oct 4 16:24:56 1999 Received: from dmtsun.epfl.ch (msm@dmtsun.epfl.ch [128.178.153.21]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA15996 for ; Mon, 4 Oct 1999 16:24:53 -0400 Received: (from msm@localhost) by dmtsun.epfl.ch (8.8.X/EPFL-8.1a) id WAA12327 for chemistry@www.ccl.net; Mon, 4 Oct 1999 22:16:37 +0200 (MET DST) Date: Mon, 4 Oct 1999 22:16:37 +0200 (MET DST) Message-Id: <199910042016.WAA12327@dmtsun.epfl.ch> From: MSM@cr.org To: chemistry@server.ccl.net Reply-To: msm@dmtsun.epfl.ch Subject: MSM 2000 Final Announcement and Call for Papers __________________________________________________________________ FINAL ANNOUNCEMENT AND CALL FOR PAPERS Third International Conference on Modeling and Simulation of Microsystems MSM 2000 US Grant hotel, San Diego California, U.S.A. March 27-29, 2000 http://www.cr.org/MSM2000 Abstract Deadline: October 15, 1999 __________________________________________________________________ The largest gathering in the field worldwide, MSM is the premier technical forum for presenting the latest research and development in modeling and simulation applications and tools in the micro- system, microelectronic, semiconductor, sensor, materials and biotechnology fields. MSM 2000 will be held at the U.S. Grant hotel, located in the heart of downtown San Diego's business and cultural district, across from the Gas Lamp Quarter, and the world famous Horton Plaza, walking distance to Theaters, Restaurants and Harbor, and minutes from the famed San Diego Zoo, Balboa Park and Seaworld. The conference will start Sunday late afternoon with registration and reception, and adjourn Wednesday afternoon. The Technical Sessions, and vendor exhibition run Monday through Wednesday. Conference registration and housing will officially open October 15, 1999. Required forms and instructions are posted on the conference web site. The conference Technical Proceedings, consisting of articles submitted by authors of both oral and poster presentations will be distributed to participants at registration. In addition to the Technical Program, an exciting series of Social Events are being prepared to allow attendees ample opportunity to interact socially and enjoy the sights and sounds of San Diego. Visit the WWW-site http://www.cr.org/MSM2000 for information about registration, lodging, abstract submission, and deadlines. Exhibitor is available. Please address all inquiries to wenning@dnai.com. __________________________________________________________________ Sponsored By: IEEE Electron Devices Society Applied Computational Research Society CFD Research Corporation MemsCap, S.A. Microcosm Technologies, Inc. Molecular Simulation, Inc. Motorola Swiss Federal Institute of Technology of Lausanne TIMA-CMP Laboratory, France Ibero-American Science and Technology Education Consortium International Association of Mathematical and Computer Modelling __________________________________________________________________ To remove your address from this mailing list, reply to this message with the word 'Remove" and your email address in the subject line.