From chemistry-request@server.ccl.net Fri May 5 03:31:11 2000 Received: from kasei.materials.ox.ac.uk (kasei.materials.ox.ac.uk [163.1.64.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA08660 for ; Fri, 5 May 2000 03:31:11 -0400 Received: from localhost (hfield@localhost) by kasei.materials.ox.ac.uk (8.9.3/8.9.3) with ESMTP id IAA11302 for ; Fri, 5 May 2000 08:31:55 +0100 X-Authentication-Warning: kasei.materials.ox.ac.uk: hfield owned process doing -bs Date: Fri, 5 May 2000 08:31:55 +0100 (BST) From: Andrew Horsfield X-Sender: hfield@kasei.materials.ox.ac.uk Reply-To: Andrew Horsfield To: Computational Chemistry List Subject: Atomic polarization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, How accurately can the polarization of atoms (e.g. hydrogen) be calculated in LDA? Does it depend strongly on basis set? Cheers, Andrew +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, 2 Longwalk Road, Stockley Park, Uxbridge, Middlesex UB11 1AB, United Kingdom. phone: +44-(0)181-606-4653 FAX: +44-(0)181-606-4422 +----------------------------------------------------+ From chemistry-request@server.ccl.net Fri May 5 14:19:10 2000 Received: from szermierz.uni.wroc.pl (szermierz.uni.wroc.pl [156.17.93.253]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA12575 for ; Fri, 5 May 2000 14:19:07 -0400 Received: from wchuwr.chem.uni.wroc.pl (wchuwr.chem.uni.wroc.pl [156.17.103.193]) by szermierz.uni.wroc.pl (8.9.1/8.9.3) with ESMTP id VAA14788 for ; Fri, 5 May 2000 21:18:52 +0200 (CET) Received: from WCHUWR/SpoolDir by wchuwr.chem.uni.wroc.pl (Mercury 1.44); 5 May 00 20:21:13 MET Received: from SpoolDir by WCHUWR (Mercury 1.44); 5 May 00 20:20:50 MET From: "Adrian Radomir Jaszewski" Organization: University of Wroclaw (Chemistry) To: chemistry@server.ccl.net Date: Fri, 5 May 2000 20:20:50 MET Subject: ab initio hyperfine constants Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: Dear CCL'ers, I have read some papers of Chipman, Feller and Carmichael about evaluation of the isotropic hyperfine coupling constants (HFCC's) from ab initio methods. Unfortunately, I have got some problems in the application (Gaussian94/98) of the procedures described there, that are mainly of technical nature. Let me use the computations of the isotropic splittings for NO radical (2 PI) as an example [D.Feller et al. J.Chem.Phys. 99 (1993) 2829]. Determination of the isotropic hyperfine constants using a given method (QCISD for instance), that are listed as a part of the population analysis output, requires inclusion of the keyword Density=Current in the job's route section: %chk=filename # UQCISD=(Conver=8,Full)/Gen SCF=(Tight,NoDIIS,MaxCyc=256) # Density=Current Prop=EPR Title section 0 2 o 0.000000 0.000000 0.000000 n 1.150431 0.000000 0.000000 basis set description Of course, SCF and Prop=EPR keywords denote single point (but with tight convergence criteria) calculations and evaluation of the anisotropic hyperfine couplings, respectively. The main problem is that the generalized densities are available only for HF, MP2, MP3, MP4(SDQ), QCISD, CCD and CISD methods. MY QUESTIONS ARE: 1. How to calculate HFCC's using CCSD method that are included in Table II of the originally paper? 2. How to calculate HFCC's using QCISD(T) method? One can do this from spin densities derived by finite-field perturbation theory in the presence of small Fermi contact field at each nucleus in turn but what changes in the input file should be made (in comparison with this listed above). Should I use the Field=F(AtomNumber)FileSize command? 3. How to calculate HFCC's using CCSD(T) method? 4. How to calculate HFCC's using QCISD(TQ) method? Perturbation theory approach allows the inclusion of the effect of quadruple replacement through fifth order but how to avoid Density keyword restrictions and what commands should be added to the route section of the input file? 5. How to calculate spin polarization contribution using ROHF-SCI method and how to obtain core and valence components of the polarization terms? Direct contribution to HFFC's can be obtained from ROHF wave function. The simplest way to incorporate spin polarization effects is to make the UHF computations but UHF wave function tends to significantly overestimate these contributions. The effect of spin polarization can be evaluated from ROHF-SCI wave function but RO is available only for HF and DFT energies and gradients and MP2 energies. Thus what commands should be added to the input file to avoid this restriction and allow to calculate ROHF-SCI HFCC's? If it is possible, FrozenCore and Full calculations should thus give me a core-valence analysis, I suppose. I hope that CCL will prove once again that is very effective in filling the gaps of my porous personal knowledge. Thank you in advance. I will summarize. Adrian =============================================== Adrian R. Jaszewski Faculty of Chemistry UNIVERSITY OF WROCLAW 14 Joliot-Curie St. 50-383 Wroclaw Poland e-mail: adrian@wchuwr.chem.uni.wroc.pl ================================================ From chemistry-request@server.ccl.net Fri May 5 09:17:06 2000 Received: from mail4.nycap.rr.com (mail4-1.nyroc.rr.com [24.92.33.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10881 for ; Fri, 5 May 2000 09:17:06 -0400 Received: from ruc7980.nycap.rr.com ([24.161.16.137]) by mail4.nycap.rr.com (Post.Office MTA v3.5.3 release 223 ID# 0-59787U250000L250000S0V35) with SMTP id com; Fri, 5 May 2000 09:19:51 -0400 From: "Rolf Claessen" To: "Aaron First" , Subject: RE: web-based databases of 2D structure Date: Fri, 5 May 2000 09:16:13 -0400 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) In-Reply-To: <20000501200646.23682.qmail@web703.mail.yahoo.com> Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Hi Aaron, maybe the most reliable and powerful software is ChemOffice WebServer Ultra 2000. I collected information about over 300 chemistry programs at my website. You can find info about this particular program under "integrated solutions" at http://www.claessen.net/chemistry/soft_en.html Regards, Rolf -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On Behalf Of Aaron First Sent: Monday, May 01, 2000 4:07 PM To: chemistry@ccl.net Subject: CCL:web-based databases of 2D structure Dear CCL'ers, I want to creat a web-based database of the compounds with 2D structures. Would anyone please to suggest how store and retrive these information? Are some free softwares available? Thanks Aaron __________________________________________________ Do You Yahoo!? Send instant messages & get email alerts with Yahoo! Messenger. http://im.yahoo.com/ -= 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 From chemistry-request@server.ccl.net Fri May 5 09:19:07 2000 Received: from theo1.theochem.tu-muenchen.de (theo2.theochem.tu-muenchen.de [129.187.191.1]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA10890 for ; Fri, 5 May 2000 09:19:06 -0400 Received: from theo3.theochem.tu-muenchen.de (theo3.theochem.tu-muenchen.de [129.187.157.6]) by theo1.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id PAA18750 for ; Fri, 5 May 2000 15:18:53 +0200 Received: from theo3 by theo3.theochem.tu-muenchen.de (SMI-8.6/SMI-SVR4) id PAA14820; Fri, 5 May 2000 15:20:08 +0200 From: Habbo Heinze Reply-To: heinze@theochem.tu-muenchen.de To: CHEMISTRY@ccl.net Subject: Carbon X-ray fluorescence and Auger data Date: Fri, 5 May 2000 15:07:34 +0200 X-Mailer: KMail [version 1.0.17] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <00050515200801.13961@theo3> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id JAA10891 Dear CCL'ers, excuse the following, slightly off-topic question: For the purpose of checking a newly developed method to calculate excited states of atoms and molecules, a collegue of mine is looking for theoretical & experimental reference data for X-ray fluorescence and Auger data for Carbon [transitions between configurations (1s1,2s2,2p2) -> (1s2,2s1,2p2), (1s1,2s2,2p2) -> (1s2,2s2,2p1), (1s1,2s2,2p2) -> (1s2,2s2) + e (1s1,2s2,2p2) -> (1s2,2s1,2p1) + e ] The usual library/web search (J.Phys.Chem.Ref. Data,Nist,...) ended with very limited success. Anybody out there having the killer reference handy ? Any suggestions or hints are greatly appreciated ! With my best regards Habbo -- ------------------------------------------------------------------------ Dipl.Phys. Institut für Physikalische Habbo Hait Heinze und Theoretische Chemie Tel: ++49/89/289-13594 Technische Universität München Fax: ++49/89/289-13622 Lichtenbergstr. 4 mail: heinze@theochem.tu-muenchen.de D-85747 Garching, Germany ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Fri May 5 10:28:06 2000 Received: from zeus.ruca.ua.ac.be (root@zeus.ruca.ua.ac.be [143.129.201.210]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA11133 for ; Fri, 5 May 2000 10:28:00 -0400 Received: from secnat1 (secnat1.ruca.ua.ac.be [143.129.150.72]) by zeus.ruca.ua.ac.be (8.9.3 (PHNE_18979)/8.9.3) with SMTP id QAA25755 for ; Fri, 5 May 2000 16:27:42 +0200 (METDST) Message-ID: <011001bfb69e$27fc5700$4896818f@ruca.ua.ac.be> From: "density" To: Subject: Int Conf on Density Functional Theory, Antwerpen, June 8-10, 2000 Date: Fri, 5 May 2000 16:27:43 +0200 Please find herewith the third announcement of the International Conference on "Density functional theory and its applications to materials", to be held at the University of Antwerp from June 8 till 10, 2000. PLEASE VISIT OUR WEBSITE FOR MORE INFORMATION ON THE CONFERENCE: http://www.ruca.ua.ac.be/dft2000 THE DEADLINE FOR REGISTRATION HAS BEEN MOVED TO: MAY 15, 2000 However, this definitely is the final date and after this date, no hotel reservation can be guaranteed. Best regards, Vic Van Doren Vic Van Doren Department of Physics University of Antwerp Groenenborgerlaan 171 B-2020 Antwerpen, Belgium Tel. +32/3/2180317 Fax +32/3/2180318 e-mail: density@ruca.ua.ac.be Third Announcement of the International Conference on Density Functional Theory and its Applications to Materials University of Antwerp, Belgium June 8 till 10, 2000 Contributions: Applications are invited for the above International Conference. Any density functional studies relevant to materials science may be proposed, whether on three-dimensional materials (e.g. emiconductors and metallic alloys), or on low-dimensional systems (e.g. polymers or 2D electron gases in heterojunctions). Calculations on medium- or large-sized clusters will also be considered, if they clearly throw light on the understanding of bulk or surface properties of materials. Invited speakers: N.W. Ashcroft (Cornell University, Ithaca, U.S.A.) G.B. Bachelet (University of Rome, Italy) A. Baldereschi (Swiss Federal Institute of Technology, Lausanne, Switzerland) R. Car (Princeton University, U.S.A.) T.C. Collins (Oklahoma State University, Stillwater, U.S.A.) J.T. Devreese (University of Antwerp, Belgium) R.W. Godby (University of York, U.K.) E.K.U. Gross (University of Wurzburg, Germany) O. Gunnarsson (Max-Planck Institute, Stuttgart, Germany) J. Krieger (Brooklyn College of CUNY, U.S.A.) J. Ladik (University of Erlangen, Germany) M. Levy (Tulane University, U.S.A.) S. Louie (University of California, Berkeley, U.S.A.) N.H. March (University of Oxford, U.K. - presently at: University of Antwerp, Belgium) J.L. Martins (INESC, Lisbon, Portugal) J. Mintmire (Naval Research Laboratories, Washington, U.S.A.) M. Payne (University of Cambridge, U.K.) F. Peeters (University of Antwerp, Belgium) J.P. Perdew (Tulane University, New Orleans, U.S.A.) G. Straub (Los Alamos National Laboratory, U.S.A.) D. Wallace (Los Alamos National Laboratory, U.S.A.) Persons whose applications are accepted will be encouraged to offer one hour poster presentations during the meeting. All participants except students, are required to pay a registration fee of 250 EURO/$ (10000 BEF), which gives entitlement to conference documentation and proceedings, coffee and lunch, transportation to lecture hall and social events. The student fee is 125 EURO/$ (5000 BEF). For further information please contact: V.E. Van Doren, Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium, tel. +32/3/2180317, fax +32/3/2180318, e-mail: density@ruca.ua.ac.be From chemistry-request@server.ccl.net Fri May 5 18:42:40 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 SAA13949 for ; Fri, 5 May 2000 18:42:39 -0400 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id PAA31541; Fri, 5 May 2000 15:41:09 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14611.19973.45624.124777@lrz.uni-muenchen.de> Date: Fri, 5 May 2000 15:41:09 -0700 (PDT) To: Subject: [Fwd: Federated/hyper-clusters or Computational Grids Survey] From: Rajkumar Buyya Sender: owner-beowulf@beowulf.org To: beowulf@beowulf.gsfc.nasa.gov Subject: [Fwd: Federated/hyper-clusters or Computational Grids Survey] Date: Fri, 05 May 2000 22:24:47 +1000 Dear All, I am passing this email to you all as I thought that some of you might be interested in it. If you want to create a clusters of Beowulfs (clusters of clusters) i.e., combining multiple Beowulfs located in different places/depts/organisations and solving problems on them by viewing these distinct/multiple Beowulfs as one Beowulf, we need to address issues that are raised in the two papers that I pointed out below. (see forward message below)... The direct links to the above two papers are: http://www.dgs.monash.edu.au/~rajkumar/papers/GridEconomy.pdf http://www.dgs.monash.edu.au/~rajkumar/papers/TheGrid.pdf Those who have comments on the above papers and notice any serious errors, please let me know. Thanks Regards Raj -------- Original Message -------- Subject: Federated/hyper-clusters or Computational Grids Survey Date: Fri, 05 May 2000 21:57:59 +1000 From: Rajkumar Buyya Reply-To: rajkumar@CSSE.MONASH.EDU.AU Organization: Monash University, Melbourne, Australia To: tfcc-l@bucknell.edu Dear All, Recently we wrote a survey paper titled: The Grid: International Efforts in Global Computing It covers issues in coupling (geographically) distributed resources including clusters. These issues apply equally well when we build "clusters of clusters" (also called multi-clusters, federated clusters, or "hyperclusters"!). Those of you interested in coupling multiple clusters located in your organizations or different organizations might be interested in this paper, you can download it from: http://www.dgs.monash.edu.au/~rajkumar/eGRID/ (go to "publications" sections to download"). If you couple multiple clusters in different organizations, then you may want to pay for its access. If you are paying, then you want access external resources only when it is absolutely necessary. Then how do you make sure that your resource management takes these issues in to consideration and handle scheduling such that you achieve economy of computations. These issues have been addressed in another paper: "An Economy Driven Resource Management Architecture for (Federated Clusters or) Global Computational Power Grids" This paper also be download from the above page. The direct links to the above two papers are: http://www.dgs.monash.edu.au/~rajkumar/papers/GridEconomy.pdf http://www.dgs.monash.edu.au/~rajkumar/papers/TheGrid.pdf Those who have comments on the above papers and notice any serious errors, please let me know. Thanks for your time. -- Best wishes, Raj PS: I also want create a "web page" that gives link all projects related to clusters of clusters. If you are working on such project, can you please pass your project URL. Also, let me know the URL of such projects that your colleagues working on. Once I create this web page, I will let you all know. Thanks. ------------------------------------------------------------------- To unsubscribe send a message body containing "unsubscribe" to beowulf-request@beowulf.org