From chemistry-request@server.ccl.net Tue Jan 4 01:45:13 2000 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA07119 for ; Tue, 4 Jan 2000 01:45:12 -0500 Received: from voxopm.csc.fi (voxopm.csc.fi [128.214.248.23]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id HAA12653 for ; Tue, 4 Jan 2000 07:36:46 +0200 Date: Tue, 4 Jan 2000 07:36:45 +0200 From: Maija Lahtela To: chemistry@ccl.net Subject: Convergence problem using PCM In-Reply-To: <200001031336.OAA15491@alpha.luc.ac.be> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Happy Year 2000! and back to business 1 would appreciate your help with convergence problem that I have with Gaussian 98. I've been trying a PCM calculation with following options # B3LYP/6-31+G** OPT OPTCYC=150 SCRF=(PCM,SOLVENT=WATER) but the convergence criteria is not achieved Item Value Threshold Converged? Maximum Force 0.003339 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.045862 0.001800 NO RMS Displacement 0.015093 0.001200 NO Predicted change in Energy=-8.210577D-04 Optimization stopped. -- Number of steps exceeded, NStep= 100 -- Flag reset to prevent archiving. and I've got the following message You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Error termination request processed by link 9999. Error termination via Lnk1e in /v/irix65_mips64/appl/chem/gaussian/G98RevA.7/g9 8/l9999.exe. Job cpu time: 0 days 10 hours 0 minutes 41.1 seconds. What keyword is best used to be able to solve this problem ? Thanks in advance ! Yours, Maija Lahtela-Kakkonen *************************************** Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing Tekniikantie 15 a D P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 FAX 358-9-4572302 E-MAIL mlahtela@csc.fi *************************************** From chemistry-request@server.ccl.net Tue Jan 4 07:39:20 2000 Received: from falcon.cdac.ernet.in (falcon.cdac.ernet.in [196.1.109.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA09300 for ; Tue, 4 Jan 2000 07:39:15 -0500 Received: from mailhub.cdac.ernet.in (mailhub.cdac.ernet.in [196.1.109.254]) by falcon.cdac.ernet.in (8.9.2/8.9.2) with ESMTP id QAA02707 for ; Tue, 4 Jan 2000 16:59:50 +0530 (IST) Received: from localhost (jithesh@localhost) by mailhub.cdac.ernet.in (8.9.2/8.9.2) with SMTP id QAA29727 for ; Tue, 4 Jan 2000 16:59:56 +0530 (IST) Date: Tue, 4 Jan 2000 16:59:56 +0530 (IST) From: " Jithesh P.V" X-Sender: jithesh@mailhub To: CHEMISTRY@ccl.net Subject: To join the reflector Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Kindly join me in the mail reflector list. Thanks Jithesh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Jithesh P.V. Engineer Trainee National PARAM Supercomputing Facility Centre for Development of Advanced Computing Pune University Campus, Pune, India - 411007. Ph: +91-20-5679265 (Direct) +91-20-5652461,79,83,84 Ext:523 Fax:+91-20-5679311 email : jithesh@cdac.ernet.in ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ "If you weep for the setting sun, you will miss the stars" ---------------------------------------------------------- From chemistry-request@server.ccl.net Tue Jan 4 09:57:57 2000 Received: from falcon.cdac.ernet.in (falcon.cdac.ernet.in [196.1.109.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA09857 for ; Tue, 4 Jan 2000 09:57:52 -0500 Received: from mailhub.cdac.ernet.in (mailhub.cdac.ernet.in [196.1.109.254]) by falcon.cdac.ernet.in (8.9.2/8.9.2) with ESMTP id TAA06028 for ; Tue, 4 Jan 2000 19:18:28 +0530 (IST) Received: from localhost (jithesh@localhost) by mailhub.cdac.ernet.in (8.9.2/8.9.2) with SMTP id TAA07742 for ; Tue, 4 Jan 2000 19:18:37 +0530 (IST) Date: Tue, 4 Jan 2000 19:18:37 +0530 (IST) From: " Jithesh P.V" X-Sender: jithesh@mailhub To: CHEMISTRY@ccl.net Subject: Parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, We are trying to simulate a protein molecule which contains IVA and STA residues. Are these parameters present in the AMBER database? Thanks in advance Jithesh From chemistry-request@server.ccl.net Tue Jan 4 10:15:49 2000 Received: from lightning.mgl.ca (root@lightning.mgl.ca [216.94.24.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA10016 for ; Tue, 4 Jan 2000 10:15:49 -0500 Received: from server1.nanodesign.com (www.nanode.com [216.94.27.130]) by lightning.mgl.ca (8.8.5/8.6.12) with ESMTP id JAA07398 for ; Tue, 4 Jan 2000 09:19:41 -0500 Received: by server1.nanodesign.com with Internet Mail Service (5.0.1457.3) id ; Tue, 4 Jan 2000 09:07:47 -0500 Message-ID: From: Miklos Feher To: "'chemistry@server.ccl.net.'" Subject: new textbook in quantum chemistry Date: Tue, 4 Jan 2000 09:07:45 -0500 Dear All, We would like to announce our new textbook, called "Quantum Chemistry: Fundamentals to Applications", which has just been published by Kluwer (ISBN: 0-306-46164-1). The first part of the book introduces the fundamental aspects of quantum mechanics and quantum chemistry. This is done in a systematic fashion but without the use of much of the heavy maths that accompanies similar undertakings. The second part exemplifies the use of theory on real-life applications, taken from recent journal articles, reworded and explained. The level of the text should make it suitable to undergraduate and postgraduate students, who are getting acquainted with computational chemistry, as well as to interested readers from related areas of chemistry, especially organic and inorganic chemists. The contents of the book are the following: Part I: The Fundaments. 1. The Fundamentals of Group Theory. 2. The Postulates of Quantum Mechanics. 3. Playing with the Schrödinger Equation. 4. Quantum Chemistry: A Hierarchy of Approximations. 5. Methods of Approximation. 6. The Hartree-Fock Method and Its Consequences. 7. Beyond the Hartree-Fock Method. 8. The Theory of Electron Density. 9. Semiempirical Methods. Part II: Applications. 10. Molecular Structure. 11. Vibrational Frequencies. 12. Thermodynamic Properties. 13. Properties Related to Electron Density. 14. Chemical Reactions. 15. Calculations on Liquids and Solids. 16. Molecular Dynamics Simulations. 17. Ions and Excited Electronic States. Appendix: I. The Basis of Linear Algebra. II. Selected Character Tables. III. Units. IV.Recent Books in Quantum Chemistry. More information on the book can be found on the Kluwer website: http://www.wkap.nl/book.htm/0-306-46164-1. T. Veszpremi Technical University of Budapest, Hungary and Miklos Feher Nanodesign Inc., Guelph, ON, Canada ************************************************ Dr. Miklos Feher senior scientist, computational chemistry Nanodesign Inc., Suite 300, Research Park Centre 150 Research Lane, Guelph, ON, N1G 4T2, Canada Tel: 519-823-9088 Fax: 519-823-9401 e/mail:mfeher@nanodesign.com ************************************************