From chemistry-request@server.ccl.net Fri Jan 11 13:24:38 2002 Return-Path: Message-ID: <3C3ED049.EC534DEE@nmrc.ucc.ie> Date: Fri, 11 Jan 2002 11:45:13 +0000 From: Jim Greer Organization: NMRC, Ireland To: microelectronics-request@atomicscaledesign.net Subject: 02.06.18-21 Atomic Scale Materials Design - Abstract deadline Symposium A - ATOMIC SCALE MATERIALS DESIGN European Materials Research Society E-MRS Spring Meeting June 18-21, 2002 Supported by the Psi_k Network and the European Science Foundation Venue: Congress Center Palais de la Musique et des Congres Strasbourg France DEADLINE FOR ABSTRACT SUBMISSION: January 14, 2002 On-line abstract submissions: http://www-emrs.c-strasbourg.fr/EMRS%202002%20Meetings.htm CONFIRMED INVITED SPEAKERS: Large Scale Simulations using Quantum Chemical Forces Rodney BARTLETT, University of Florida Iron on GaAs Steven ERWIN, Naval Research Laboratory Quantum Monte Carlo Calculations of Hydrogen Adsorption on Si(100) Claudia FILIPPI, Universiteit of Leiden Defect Modeling in Semiconductors Risto NIEMINEN, Helsinki University of Technology Mechanical Properties and the Chemical Bond Ruben PEREZ, Universidad Autonoma de Madrid Ab-initio Simulations of Catalytic Reactions Inside Zeolites Xavier ROZANSKA, Eindhoven University Nanostructured Fe-magnets Daniel SPISAK, University of Vienna Why is a Noble Metal Catalytically Active? The Role of the O-Ag Interaction in the Function of Silver as an Oxidation Catalyst Catherine STAMPFL, Fritz-Haber Institute First Principles Modeling of Molecular Electronic Devices Kurt STOKBRO, Technical University of Denmark Accelerating Molecular Dynamics Arthur VOTER, Los Alamos National Laboratory Symposium organizers: Mehdi Djafari-Rouhani, CNRS-LAAS Mike Finnis, Queen's University Belfast Jim Greer, NMRC Juergen Hafner, University of Vienna Anatoli Korkin, Motorola Scientific committee: G.Gilmer, Bell Labs, USA H.Goronkin, Motorola, USA M.Jaraiz, University of Valladolid, Spain J.Labanowski, Ohio Supercomputer Center, USA J.-L.Leray, Commissariat a l'Energie Atomique CEA/DAM, France P.Lindan, University of Kent, UK D.Pettifor, Oxford University, UK M.Scheffler, Fritz Haber Institute, Germany T.Vrotsos, Texas Instruments, USA G.Wachutka, Technische Universitaet Muenchen, Germany We seek submissions on electronic structure calculations and computational material science applied to: · Microelectronics and Optoelectronics, · Nanotechnology and Biotechnology · Chemical Industries including · Surfaces and interfaces · Molecules and clusters · Catalysis · Biological molecules, macromolecules, polymers · Plasmas, chemical vapor deposition, atomic layer deposition, and materials processing · Nanostructures We also seek submissions discussing advances in electronic structure theory, which enable new problems to be investigated. From chemistry-request@server.ccl.net Fri Jan 11 13:24:38 2002 Received: from MAIL.AD.Berry.edu ([66.20.28.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0BIObI24988 for ; Fri, 11 Jan 2002 13:24:38 -0500 Received: from [10.16.232.24] ([10.16.232.24]) by MAIL.AD.Berry.edu with Microsoft SMTPSVC(5.0.2195.2966); Fri, 11 Jan 2002 13:25:57 -0500 User-Agent: Microsoft-Outlook-Express-Macintosh-Edition/5.02.2022 Date: Fri, 11 Jan 2002 13:24:31 -0500 Subject: Vibrational Frequencies From: Gary Breton To: Message-ID: Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit X-OriginalArrivalTime: 11 Jan 2002 18:25:57.0191 (UTC) FILETIME=[697DCD70:01C19ACD] Hello everyone, I performed a minimization on a structure using Gaussian 98W (B3LYP/6-311+G**) and followed it up with a frequency calculation at the same level (of course). I obtained a single negative frequency at -27 cm-1. I then re-optimized the geometry at the same level but this time ignored symmetry. The new E was lower than the previous by 0.03 kcal/mol. The new frequency calculation afforded a single negative frequency at -11 cm-1. David Young's "Computational Chemistry" book suggests (page 94) that frequency values with a range of about -20 to 20 cm-1 are essentially zero within the numerical accuracy of most software packages. Is this true for G98 as well? To sum it all up: Can I take a -11 cm-1 frequency to be inconsequential? or do I need to continue to play with the system until absolutely no negative frequencies are present? Gary W. Breton Chair and Associate Professor Department of Chemistry Berry College PO Box 495016 Mount Berry, GA 30149 "There's a light at the end of the tunnel, but it may be an oncoming train" From chemistry-request@server.ccl.net Fri Jan 11 04:02:09 2002 Received: from ccusv8.unical.it ([160.97.7.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0B925I15384 for ; Fri, 11 Jan 2002 04:02:07 -0500 Received: from giorgio (chpcrs5.chimica.unical.it [160.97.42.131]) by ccusv8.unical.it (8.11.2/8.11.2) with SMTP id g0B8jer21126 for ; Fri, 11 Jan 2002 09:45:41 +0100 X-RAV-AntiVirus: This e-mail has been scanned for viruses on host: ccusv8.unical.it Message-ID: <008601c19a7f$5d9d5280$832a61a0@chimica.unical.it> From: "Giorgio De Luca" To: "ccl chemistry" Subject: Jaguar info Date: Fri, 11 Jan 2002 10:07:15 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0083_01C19A87.BED3D260" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 This is a multi-part message in MIME format. ------=_NextPart_000_0083_01C19A87.BED3D260 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I would like to know some informations about jaguar 4.0 quantum code. In particular, I saw in the web site that the basis set used are: * STO-3G, 3-21G, 4-21G, 6-21G, 4-31G, 6-31G, 6-311G, D95V, D95, = MSV, cc-pVDZ, and cc-pVTZ basis sets, including f functions, with = polarization and diffuse function options=20 but is it possible to use other basis functions like gaussian basis = functions? That is, by indroducing the coeff. and exp. in the input = file.=20 Any other information, about the code, is welcome. Thank you very much=20 GDL=20 ------=_NextPart_000_0083_01C19A87.BED3D260 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
I would like to know some informations about = jaguar 4.0=20 quantum code.
In particular, I saw in the web site that the = basis set=20 used are:
 

*
STO-3G, 3-21G, 4-21G, 6-21G, 4-31G, 6-31G, = 6-311G,=20 D95V, D95, MSV, cc-pVDZ, and cc-pVTZ basis sets, including f = functions,=20 with polarization and diffuse function=20 options
 
but is it possible to use other basis functions = like=20 gaussian basis functions? That is, by indroducing the coeff. and=20 exp. in the input file.
Any  other information, about the code, is=20 welcome.
Thank you very much
GDL 
------=_NextPart_000_0083_01C19A87.BED3D260-- From chemistry-request@server.ccl.net Thu Jan 10 22:42:40 2002 Received: from hotmail.com ([64.4.37.106]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0B3gdI06361 for ; Thu, 10 Jan 2002 22:42:39 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Thu, 10 Jan 2002 19:42:27 -0800 Received: from 133.11.92.210 by pv2fd.pav2.hotmail.msn.com with HTTP; Fri, 11 Jan 2002 03:42:27 GMT X-Originating-IP: [133.11.92.210] From: "tianxiao young" To: CHEMISTRY@ccl.net Subject: Gaussian convergence problem Date: Fri, 11 Jan 2002 03:42:27 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 11 Jan 2002 03:42:27.0427 (UTC) FILETIME=[FD35BB30:01C19A51] Dear all, I have met a big convergence problem when I am runing Gaussian98 DFT. During my opt calculation, one step is very close to convergence, but suddenly the next step becomes difficult to get convergence. How should I deal with this problem? Your help is greatly appreciated. Two neighboured calculation steps are shown as follows: Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 1.370897 0.001800 NO RMS Displacement 0.331103 0.001200 NO I am looking forward to your reply. txyoung _________________________________________________________________ MSN Photos is the easiest way to share and print your photos: http://photos.msn.com/support/worldwide.aspx From chemistry-request@server.ccl.net Fri Jan 11 17:14:25 2002 Received: from carbon.chem.ucla.edu ([128.97.35.55]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0BMEPI29621 for ; Fri, 11 Jan 2002 17:14:25 -0500 Received: from silicon.chem.ucla.edu (silicon.chem.ucla.edu [169.232.135.10]) by carbon.chem.ucla.edu (8.11.4/8.11.4) with ESMTP id g0BMEHT14224 for ; Fri, 11 Jan 2002 14:14:17 -0800 (PST) Received: from localhost (arun@localhost) by silicon.chem.ucla.edu (8.11.1/8.11.1) with ESMTP id g0BMEW928074 for ; Fri, 11 Jan 2002 14:14:32 -0800 (PST) X-Authentication-Warning: silicon.chem.ucla.edu: arun owned process doing -bs Date: Fri, 11 Jan 2002 14:14:32 -0800 (PST) From: Arun Venkathanathan To: Subject: CI Convergence problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am doing a SDCI calculations and have been using Davidson's diagonalization procedure to obtain convergence. I have recently made some modifications to the CI expansion (by using a truncated CI vector and approximate Hamiltonian to one of the contributions of sigma vector) and tried to run the CI calculations again using the Davidson's diagonalization and I find that the convergence now is very slow. Can anypne suggest me how to overcome this convergence problem and also if there are any possible Fortran codes available to accelerate convergence. Thanks in advance. - Arun ______________________________________________________________________ Arun Venkathanathan | Tel: (310) - 825 - 6589 (O) Department of Chemistry & Biochemistry | (310) - 206 - 5931 (O) University of California, Los Angeles | (310) - 841 - 5167 (R) Los Angeles, CA 90095, USA | Fax: (310) - 206 - 4038 ---------------------- E-mail: arun@chem.ucla.edu ------------------