From chemistry-request@server.ccl.net Wed Oct 20 10:54:23 1999 Received: from mail.rwth-aachen.de (mail.RWTH-Aachen.DE [137.226.144.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30584 for ; Wed, 20 Oct 1999 10:54:18 -0400 Received: from ac.rwth-aachen.de (pae102.ac.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-12 #D3869) with ESMTP id <01JHCQHF2Y660002L8@mail.rwth-aachen.de> for CHEMISTRY@ccl.net; Wed, 20 Oct 1999 09:57:21 +0200 Date: Wed, 20 Oct 1999 09:55:37 +0200 From: Krzysztof Radacki Subject: negative frequencies in frozzen structure Sender: krzys@mail.rwth-aachen.de To: CCL Message-id: <380D7579.BDFAC364@ac.rwth-aachen.de> Organization: Inst. Inorg. Chem., RWTH Aachen, Germany MIME-version: 1.0 X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.5-15 i586) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Dear CCL'ers, I got problem to interpretate results of my calculations ()not first and sure not last time :). Let me be more accurate. I'm calculating small boron-cluster with borane molecule addedd to BB-bond (Cs-symmetry). The structure with two endo and one exo hydrogens is found to be minima. To make it easer some picture: k k | / | / m l m m \ / \ \ / \ B B---n /|\ / / | \ / n x n x I call x=exo & n=endo. The borane boron is in front and two other bonds (to m) point back. "l" is some dummy atom in the middle of both triangles mmB and mmk From some experiments we belive that there should be an TS with two exo's and one endo hydrogen. For similar builded cluster like B4H8, which has a B3H5-frame with conected to it BH3 this TS is known, and vectors of imaginary vibration rotate BH3 group around lB-axis. However, always when I try to submit my molecule, during calculations the angle k-l-B increasing its value up to 180 deg. I've tried to frozze k-m-B to some resonable for clusters value. Optimization convergate fast and in IR I get one negative frequence (also rotating). In moment when I free this variable again I observe opening of cluster. That's without any difference if I use forces from last FREQ-calculations or not. I've tried to make scan through opening angle k-m-B and I've observed always better energy for bigger value of this angle. Now my questions: How should I understand the negative sign of one vibrational-mode that I get by frozing value of k-m-B angle? If always opening of this angle cause better energy shouldn't I see vibrational mode pointing in direction of this movment (another negative one)? And the most important: does useing of symmetry during calculations changes results of Freq-analysis? thanks in advance for all answers. Krzys Radacki _________________------------------------------------------------ ----------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ----------------------------------------------------------------- From chemistry-request@server.ccl.net Wed Oct 20 12:14:36 1999 Received: from argyle.richmond.edu (argyle.richmond.edu [141.166.188.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA30936 for ; Wed, 20 Oct 1999 12:14:28 -0400 Received: from pchem2001.richmond.edu (lfa221118.richmond.edu [141.166.221.118]) by argyle.richmond.edu (8.9.0/8.9.0) with SMTP id MAA10350 for ; Wed, 20 Oct 1999 12:06:21 -0400 (EDT) Message-Id: <3.0.5.32.19991020120706.007a3bb0@student.richmond.edu> X-Sender: jmiller5@student.richmond.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Wed, 20 Oct 1999 12:07:06 -0400 To: chemistry@ccl.net From: Jennifer Miller Subject: CCL: effective core potentials Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I am rather new to ECPs and I was wondering if anyone could answer this question for me. When you find an ECP for a given molecule, how do you treat the valence electrons. Are these included in the ECP, or do you have to pick the best valence representation from other basis sets and add this to the ECP? Thanks -jen From chemistry-request@server.ccl.net Wed Oct 20 09:43:14 1999 Received: from email.guomai.sh.cn (ifeuvknzdr@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA30179 for ; Wed, 20 Oct 1999 09:43:11 -0400 Received: from guomai.sh.cn ([202.101.13.138]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0FJW00K4YM23HG@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Wed, 20 Oct 1999 21:42:05 +0800 (CST) Date: Wed, 20 Oct 1999 21:28:18 +0800 From: Yubo Fan Subject: NMR time vs basis functions? To: CHEMISTRY@ccl.net Message-id: <380DC371.94F967D5@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.6 [en] (Win98; U) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi, everyone, I want to do some NMR calculations. But I don't know how much time this kind of job costs. The question is: If I use B3LYP methods, 6-311G** for all C and H elements and 6-31G* for all other elements, how many times the CPU time is between a default Single Point calculation and a NMR one? Another question is: What is the relationship between CPU time of NMR calculation and the number of basis functions or primitive gaussians for the same structure. Thank you very much Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China ============================================================= From chemistry-request@server.ccl.net Wed Oct 20 09:43:34 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 JAA30188 for ; Wed, 20 Oct 1999 09:43:33 -0400 Received: from xx1.icas.ac.cn (zhangxd@[159.226.64.181] (may be forged)) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id IAA22815 for ; Wed, 20 Oct 1999 08:44:23 -0400 (EDT) From: zhangxd@xx1.icas.ac.cn Received: from localhost (zhangxd@localhost) by xx1.icas.ac.cn (8.8.7/8.8.7) with SMTP id IAA04011; Sun, 20 Oct 1996 08:24:24 GMT Date: Sun, 20 Oct 1996 08:24:23 +0000 (GMT) To: "Fulton CR (Charles)" cc: "'CCL'" Subject: a questin about compiling g94 In-Reply-To: <47F7EAA0389AD011840500805FEAB9C60376E31A@sctms01.sct.ucarb.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, netters I am a biginner for cmpileing the program under LINUX OS. Does anyone success to compile the gaussian 94 under Linux OS and give out his experience to me? Thanks! Have a good day! zhang, xiao dong From chemistry-request@server.ccl.net Wed Oct 20 12:18:16 1999 Received: from argyle.richmond.edu (argyle.richmond.edu [141.166.188.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA30956 for ; Wed, 20 Oct 1999 12:15:51 -0400 Received: from pchem2001.richmond.edu (lfa221118.richmond.edu [141.166.221.118]) by argyle.richmond.edu (8.9.0/8.9.0) with SMTP id MAA10507 for ; Wed, 20 Oct 1999 12:07:44 -0400 (EDT) Message-Id: <3.0.5.32.19991020120829.00794c70@student.richmond.edu> X-Sender: jmiller5@student.richmond.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Wed, 20 Oct 1999 12:08:29 -0400 To: chemistry@ccl.net From: Jennifer Miller Subject: CCL: ECPs for Br Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Can anyone recommend a good effective core potential basis set for bromine? Thanks -jen From chemistry-request@server.ccl.net Wed Oct 20 17:07:35 1999 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA32517 for ; Wed, 20 Oct 1999 17:07:29 -0400 Received: from h194164 (h194164.nist.gov [129.6.194.164]) by email.nist.gov (8.9.3/8.9.3) with ESMTP id RAA00684 for ; Wed, 20 Oct 1999 17:00:07 -0400 (EDT) Message-Id: <4.2.0.58.19991020165755.00a40bd0@mailserver3.nist.gov> X-Sender: walts@mailserver3.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Wed, 20 Oct 1999 17:00:04 -0400 To: "chemistry@ccl.net" From: "Walter J. Stevens" Subject: atomic dft Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hi everyone, Is anyone aware of a dft code that can apply widely used functionals (e.g. B3LYP) to transition metal atoms with correct symmetry (sperical)? I imagine this involves fractional occupancies or multiple determinants. Thanks, Walt Stevens ------------------------------------------------ Dr. Walter J. Stevens Group Leader, Computational Chemistry Group Physical and Chemical Properties Division National Institute of Standards and Technology 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 e-mail: walter.stevens@nist.gov Phone: (301) 975-5968 FAX: (301) 869-4020 --------------------------------------------------- From chemistry-request@server.ccl.net Wed Oct 20 20:54:16 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 UAA00574 for ; Wed, 20 Oct 1999 20:54:15 -0400 Received: from molecules.com ([216.98.228.87]) by saratoga.orconet.com (Netscape Messaging Server 3.6) with ESMTP id AAA1F49 for ; Wed, 20 Oct 1999 17:50:24 -0700 Message-ID: <380E615E.557C80F5@molecules.com> Date: Wed, 20 Oct 1999 17:42:06 -0700 From: James Givens X-Mailer: Mozilla 4.6 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: WebMolecules Update Oct 99 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit A new version of WebMolecules.com is now available at: http://www.webmolecules.com New Features: -------------------------------------------------------------- - Over 50,000 CAS-indexed molecular models have been added. Search these by CAS number http://www.webmolecules.com/search.shtml - Support for PDB-type files has been added. (Chime plug-in required for access) PDB files located in Category 23.0 - Proteins PDB files located in Category 18.0 - Nucleic Acids - New User Uploads section. See Category 28.0 - Mirror sites for the Chime plug-in have been added. See: http://www.webmolecules.com/chimeint.shtml Other Recent Upgrades and New Features -------------------------------------------------------------- - 100's of large structures have been added. For example: DNA, RNA, C180, C240, cyclodextrin, vitamin B12, large nanotech models, crystals, etc. - Support for both Chime and VRML plug-ins - For performance reasons, large molecules (>150 atoms) are available for the Chime viewer only. - Mirror sites for the VRML plug-ins have been added. See: http://www.webmolecules.com/vrmlint.shtml - Resizable viewing window - Support for uploads and model requests - Improved support for bookmarks - 3D coordinate downloads -------------------------------------------------------------- WebMolecules.com is a FREE, sponsor-supported site. Designed for the 3D visualization of molecules, it contains over 50,000 molecular structures in 3D. Thousands of common molecules are organized into 30+ categories. Included are molecules of commercial value, educational importance, and of topical interest. It is indexed by formula and category and is also fully searchable. Included are structures such as: - Top 50 pollutants - Top 100 commercial chemicals - Top 200 pharmaceuticals - Common valence geometries - Common orbital configurations WebMolecules.com is great for student and classroom use. Enjoy. -- James Givens http://www.molecules.com From chemistry-request@server.ccl.net Wed Oct 20 19:27:34 1999 Received: from casper.iimatercu.unam.mx (casper.iimatercu.unam.mx [132.248.12.45]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA00284 for ; Wed, 20 Oct 1999 19:27:29 -0400 Received: from casper.iimatercu.unam.mx (localhost [127.0.0.1]) by casper.iimatercu.unam.mx (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id SAA07207 for ; Wed, 20 Oct 1999 18:16:08 -0500 (CDT) Sender: lesc@casper.iimatercu.unam.mx Message-ID: <380E4D38.F0785A26@casper.iimatercu.unam.mx> Date: Wed, 20 Oct 1999 18:16:08 -0500 From: Luis Enrique Sansores Organization: Instituto de Investigaciones en Materiales, UNAM X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Final Announcement III CISTCP Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit It is with great pleasure that we communicate the final announcement of the Third Congress of the International Society for Theoretical Chemical Physics, (III-CISTCP), to be held in Mexico City at the National Autonomous University of Mexico (UNAM), November 8-13, 1999. As is known, the Society is interested in any kind of theory which is applied or can be applied to any chemical problem. Accordingly, this forthcoming III-CISTCP will address several research fields going from the development of fundamental (mathematical, physical, and chemical) aspects up to the application of the proposed theories or methodologies to the solution or understanding of some specific chemical problems. Contributions (invited talks and poster presentations) will be published in a special issue of the International Journal of Quantum Chemistry. We hope you will be able to attend this meeting, which remains open for contributions in a poster format. For more details, please look at: http://elmer.iimatercu.unam.mx/CISTCP TOPICS 1. Chemical Reactions and Catalysis 2. Theoretical and Experimental Studies in Material Science 3. Applications of Relativistic Theories and Quantum Electrodynamics to Chemical Problems 4. Density Functional Theory 5. Correlation in Molecules and Solids 6. New Mathematical Techniques for Chemical Problems 7. Non linear Phenomena 8. Theory of Molecular and Polymeric Properties Miguel Castro (Facultad de Quimica, UNAM, Mexico) Director of the Congress Janos Ladik (University of Erlangen, Germany) Co-director of the Congress and President of the ISTCP Local Organizing Committee Carlos Bunge (Instituto de Fisica, UNAM, Mexico) Gerardo Cisneros (Silicon Graphics, S.A. de C.V.) Roberto Escudero (Instituto de Investigaciones en Materiales, UNAM, Mexico) Luis Enrique Sansores (Instituto de Investigaciones en Materiales, UNAM, Mexico) -- Luis Enrique Sansores Instituto de Investigaciones en Materiales, UNAM Apartado Postal 70-360 Mexico D.F. 01020 Mexico Tel: (52)(5) 622-4637 Fax: (52)(5) 616-1251 e-mail: sansores@servidor.unam.mx lesc@casper.iimatercu.unam.mx