From chemistry-request@www.ccl.net Wed Oct 28 04:31:53 1998 Received: from news.uni-kl.de (mmdf@news.uni-kl.de [131.246.137.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA15952 Wed, 28 Oct 1998 04:31:50 -0500 (EST) Received: from iris1.chemie.uni-kl.de ( iris1.chemie.uni-kl.de [131.246.9.107] ) by news.uni-kl.de id ab26632 for ; 28 Oct 98 10:32 MET Received: from oktarin by iris1.chemie.uni-kl.de via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id KAA29178; Wed, 28 Oct 1998 10:31:43 +0100 Received: from localhost by oktarin with smtp (Smail3.1.28.1 #7) id m0zYRx8-0000F9C; Wed, 28 Oct 98 10:31 CET Date: Wed, 28 Oct 1998 10:31:42 +0100 (CET) From: Stefan Konietzny To: "Comp. Chem. List" Subject: Summary of 17e complexes Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to everyone who answered. Here is the summary of the relevant communications. Original question: Hello everyone, i have a question on the accuracy of DFT (B3Lyp) calculations on 17 (dublett) electron transition metal complexes. Everything went extremely fine. Convergence was fine (SCF and structure). Can i believe my results or is it always recommended to do MCSCF on such systems? I tried to do a single point CAS(3,4) and it looks like it never comes to an end; so i dont want to do an optimization on the MCSCF level. Any suggestions or references? Stefan. Answer: In a case like this I use what I refer to as a CISD screen: run a CI calculation with single and double excitations from the Hartree-Fock reference, using 10-15 occupied orbitals and 20-30 virtual orbitals in the active space. ( I like to use GAMESS for this, as the input is easy to control and the output is easy to interpret. ) In examining the output, three cases can arise: -- The ROHF reference has a CI coefficient of 0.95-0.99 and all the other CSFs make trivial contributions ( |Cj| > 0.1-0.05 ). This is what you want, for it indicates that static correlation is not a problem and DFT should be quite accurate. -- The ROHF reference again has a large CI coefficient ( C0 ~0.95 ) but another CSF-a double excitation from the reference-makes a significant out-of-phase contribution ( Cj ~ -0.15 ). This indicates a modest degree of multi-configurational character in the wavefunction; the inclusion of dynamical correlation will make DFT better than ROHF, but you should beware of placing too much confidence in any energy differences so calculated. -- Two or more CSFs make significant contributions ( C0 ~ 0.8, Cj ~ -0.5 ). Here you have a full-blown multiconfigurational wavefunction for which the use of MCSCF is essential to getting even a qualitatively correct description of the wavefunction. Mark Roberson Aarhus Universitet Next question: Hello, thanks for your answer. May i ask another question? I am using GAUSSIAN and i am not sure if/how i can define an active space in a CI calculation, but i try to find out. But, the information i can get from a CAS(3,4) in my case, is a density Matrix in the end for the four active orbitals. Say, that the diagonal elements are: the first one about 2 and the second one is about 1. Does this indicate that a multiconfigurational approach is not necessary, because there is no significant difference to the reference determinant? Best regards, Stefan. Answer: Here is an example of an illustrative test case: ***************************************************** # cisd(rw)/sto-3g aseef 0 1 C -0.0009043444 -0.4909241002 0.0214400444 C -0.0440144414 0.4120404420 -0.0004444443 C -1.2024293044 -1.3940391104 0.0404444044 H -1.2400230949 -2.4429143022 0.0409393044 C -1.2421103041 1.4334241004 0.0244400424 H -1.2404114302 2.0099040403 0.0100444341 C -2.4094344304 -0.4449002934 0.1001999939 H -3.3942314419 -1.2024213434 0.1402133420 C -2.4039440924 0.4200190043 0.0442901494 H -3.3442440444 1.2419032321 0.1004441399 C 1.3444404943 -1.2114492049 -0.0204404434 C 1.4091434999 -2.1112900940 1.1424004444 H 2.4030420944 -2.4042129010 1.1004491904 H 1.4009094043 -1.0902944122 2.1044304444 H 1.1404004444 -3.0140433409 1.1413300421 C 1.3044434424 1.1444401000 -0.0030043010 H 1.4443020341 2.1934344444 -0.0440931430 C 2.1444910192 0.0402491004 -0.0402044420 H 1.0421242034 -1.4442330202 -0.9422422940 H 3.2432402244 0.1090144341 -0.0944404209 15,45 ***************************************************** "cisd(rw)" tells G94 to look for information on the orbitals to put in the CI space, and "15,45" tells it to use orbitals 15-45 inclusive. With 35 electron pairs in the molecule that puts 14 orbitals in the core, 21 are doubly-occupied in the reference, and 10 are used as virtual orbitals for generating excited CSFs. The interesting part of the output here is ABAB 33 33 37 37 -0.168897D+00 ABAB 35 35 36 36 -0.325010D+00 REF VALENCE ORBS ORBS The equivalent output from GAMESS is 1 0.887818 2222222222222222222220000000000 REFERENCE 17956 -0.149950 2222222222222222220220200000000 EXCITED CSF 22136 -0.288548 2222222222222222222202000000000 EXCITED CSF For our purposes here, there is agreement that this system has a non trivial multiconfigurational character. Your thinking is correct; a multi-configurational system would have something like (1.99,0.67,0.33,0.01). For quick checks like this I prefer to use CI rather than MCSCF because i) you don't really need the MC orbitals so why burn the CPU time to generate them and ii) CI lets you use a larger active space, making it less like that the crucial tightly-coupled orbital pairs will accidently be left in the frozen core. Good luck, Mark Another answer to the origianl question: stefan, the density matrix diagonal elements of 2 and 1 indicate that either a MC WF is not necessary OR that the orbitals you have put into the CAS are not the appropriate ones, how did you pick them in the first place. If I remember your original posting correctly you are working on TM complexes , these are quite tricky cases and it may be that such a small active space is not including the right occupied/virtual orbitals. sorry to butt in at this late stage.... noj !!!!! reply to: konietz@chemie.uni-kl.de !!!!! finger or talk request: konietz@oktarin.chemie.uni-kl.de **************************************************************** * Stefan Konietzny * *--------------------------------------------------------------* *Fachbereich Chemie, AK Frank | Dept. of Chemistry * *Universitaet Kaiserslautern | University of Kaiserslautern * *Erwin-Schroedingerstr. | Erwin-Schroedingerstr. * *67663 Kaiserslautern | D-67663 Kaiserslautern * *0631/205-2964 (62) | +49-631/205-2964 (62) * **************************************************************** From chemistry-request@www.ccl.net Wed Oct 28 07:15:29 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA16590 Wed, 28 Oct 1998 07:15:29 -0500 (EST) Received: from baobab.ceca.es ([194.224.23.9] (may be forged)) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id HAA01166 for ; Wed, 28 Oct 1998 07:15:20 -0500 (EST) Received: from 10.0.1.1.inf ([195.76.13.112]) by baobab.ceca.es (SMI-8.6/6.3) with ESMTP id NAA09775 for ; Wed, 28 Oct 1998 13:17:28 +0100 Message-Id: <199810281217.NAA09775@baobab.ceca.es> From: "I.E.S. ALJADA" To: Subject: chiwriter driver for inkjet printer Date: Wed, 28 Oct 1998 13:14:09 +0100 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Is there any way to get a chiwriter driver for inkjet printers so I can use my HP printer with my chiwriter word processor? Yours, Manuel Sanz I.E.S. Aljada C/ Ermita Vieja s/n 30006 Puente Tocinos Murcia SPAIN ifpaljada@cajamurcia.es From chemistry-request@www.ccl.net Wed Oct 28 12:15:31 1998 Received: from hermes.combichem.com (hermes.combichem.com [207.158.48.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA19756 Wed, 28 Oct 1998 12:15:30 -0500 (EST) Received: from combichem.com ([207.158.46.99]) by hermes.combichem.com (Post.Office MTA v3.1.2 release (PO205-101c) ID# 0-49457U200L100S0) with ESMTP id AAA224; Wed, 28 Oct 1998 09:10:27 -0800 Message-ID: <363750EB.20F1958@combichem.com> Date: Wed, 28 Oct 1998 09:14:19 -0800 From: asmellie@combichem.com (Andrew Smellie) X-Mailer: Mozilla 4.04 [en] (WinNT; I) MIME-Version: 1.0 To: Andrew Smellie CC: amberLists , "APPLSPEC@uga.cc.uga.edu" , "CHEMCHAT@UAFSYSB.UARK.EDU" , "CHEMIG@LIST.NIH.GOV" , "CHEMISTRY@www.ccl.net" , "CHMINF-L@LISTSERV.INDIANA.EDU" , "ICS-L@UMDD.UMD.EDU" , "isisforum-l@mdli.com" , "listserver@ic.ac.uk" , "mailbase@mailbase.ac.uk" , "molecular-dynamics-news@mailbase.ac.uk" , "NATODATA@CC1.KULEUVEN.AC.BE" , "pdb-l@pdb.pdb.bnl.gov" Subject: Re: Call for papers.... References: <35B63603.A3E30CDB@info.combichem.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > SYMPOSIUM ANNOUNCEMENT AND *FINAL* CALL FOR PAPERS > > Conformational Analysis: Stepping up to the new challenges. > > to be held at the American Chemical Society Meeting in Anaheim, CA > March 21-25, 1999 > > Sponsored by the Division of Computers in Chemistry > > The interest in processing millions of compounds from high-throughput > screening and combinatorial or virtual libraries has placed new demands > on the ability to conformationally analyze large numbers of molecules. > Often the generation of good low-energy conformations for these large > datasets is the major bottleneck in deducing 3D information from these > molecules. This session focuses on models, tools and techniques for > deriving 3D information from large numbers of molecules. > > The due date for 150 word abstracts is November 18, 1998. > Dr. Andrew Smellie > CombiChem Inc., > 1804 Embarcadero Rd., > Palo Alto, CA 94303 > andrew@info.combichem.com > (650)-842-0560 -- Dr. Andrew Smellie, CombiChem Inc. 1804 Embarcadero Road, Palo Alto, CA 94303 Phone: (650)-842-0560 FAX: (650-842-0575 email: asmellie@combichem.com From chemistry-request@www.ccl.net Wed Oct 28 16:22:49 1998 Received: from kappa.ucdavis.edu (kappa.ucdavis.edu [169.237.38.55]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA26415 Wed, 28 Oct 1998 16:22:48 -0500 (EST) Received: (from lee@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id NAA10687 for chemistry@www.ccl.net; Wed, 28 Oct 1998 13:22:48 -0800 From: "Eun Joo Lee" Message-Id: <9810281322.ZM10685@kappa.ucdavis.edu> Date: Wed, 28 Oct 1998 13:22:47 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: reduced mass Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, I would like to know how the gaussian program calculate the reduced mass when you submit the job for frequency calculation of molecule. I wonder how 3n-6 # of reduced mass is calculated instead of 3n # of reduced mass.(n is number of atoms) It could be very simple question, but still it puzzles me. If anyone can give me a clear explanation (phsycally and mathematically), I give you many thanks. From chemistry-request@www.ccl.net Tue Oct 27 08:45:08 1998 Received: from hate.oslo.sintef.no (root@hate.oslo.sintef.no [128.39.216.23]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA27154 Tue, 27 Oct 1998 08:45:07 -0500 (EST) From: Ole.Swang@chem.sintef.no Received: from chpc660 (chpc-66.si.sintef.no [128.39.218.66]) by hate.oslo.sintef.no (8.8.5/8.8.5) with SMTP id OAA10234 for ; Tue, 27 Oct 1998 14:45:04 +0100 (MET) Message-Id: <3.0.3.32.19981027144501.009443a0@mail.oslo.sintef.no> X-Sender: ole@mail.oslo.sintef.no X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Tue, 27 Oct 1998 14:45:01 +0100 To: CHEMISTRY@www.ccl.net Subject: Summary: Materials builders Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear colleagues, My request for information on materials builders was met with a lot of good suggestions. They are summarized below; thanks to everyone! Ole Swang Date: Fri, 23 Oct 1998 12:52:43 +0200 (MDT) From: "Alexander Bagatur'yants" To: Ole.Swang@chem.sintef.no Subject: Re: CCL:Materials builder Dear Ole, I can recommend you the Moldraw program by Piero Ugliengo, Davide Viterbo Dipartimento di Chimica IFM Via P. Giuria, 7. I-10125 Torino. ITALY Giacomo Chiari Dipartimento di Scienze Mineralogiche e Petrologiche Via V. Caluso, 37. I-10125 Torino. ITALY http://www.ch.unito.it/ifm/fisica/moldraw/moldraw.html This program is free, available from the above site, and makes what you need (on a PC). Best wishes, Yours Sasha PS: If you find something better, please, let me know! =========================================================== # Prof. Alexander A. Bagatur'yants # # Photochemistry Center, Russian Academy of Sciences, # # ul. Novatorov 7a, Moscow, 117421, Russia # # Phone: (007)-(095)-433-5325 h. (007)-(095)-936-2588 o. # # Fax: (007)-(095)-936-1255; e-mail: sasha@mx.icp.rssi.ru # # Home page: http://www.icp.rssi.ru/eng/rwhfram.htm # #---------------------------------------------------------# # Till November 17, 1998 # # Department of Chemistry, Faculty of Science, # # University of Tromsoe, 9037 Tromsoe, Norway, # # Phone: +47-77-64-52-05; e-mail: sasha@chem.uit.no # =========================================================== ============================================================================ ====================0 From: liang@unity.ncsu.edu Subject: Re: CCL:Materials builder To: Ole.Swang@chem.sintef.no Date: Fri, 23 Oct 1998 06:48:17 -0400 (EDT) Cc: ren@chvzmw.chem.ncsu.edu X-Mailer: ELM [version 2.4 PL24/POP] Ole.Swang@chem.sintef.no wrote: > > Dear fellow computational chemists, > > I am looking for software for building solid-state structures, > ie. building a unit cell and visualizing the extended structure. > MSI sells this kind of software, are there any others, commercial > or not? Any information is appreciated. I will summarize if asked. > I worked on such a software: it takes fractional coordinates (the typical output of X-ray diffraction) and unit cell parameters (dimensions and symmetry). The software is GUI based, user-friendly. It runs under Microsoft Windows 95/NT. See www.PrimeC.com, or send email to info@PrimeC.com. (Conflict of intertest claim: I have connection with PrimeColor Software, Inc. (www.PrimeC.com), which is going to distribute the software). Hope it helps. Thanks. Weigen Liang ============================================================================ ===================== From: "Smith JA (Jack)" To: "'Ole.Swang@chem.sintef.no'" Subject: RE: Materials builder Date: Fri, 23 Oct 1998 07:09:29 -0500 X-Mailer: Internet Mail Service (5.0.1458.49) > I am looking for software for building solid-state structures, > ie. building a unit cell and visualizing the extended structure. > MSI sells this kind of software, are there any others, commercial > or not? Any information is appreciated. I will summarize if asked. > > Ole Swang > The Macintosh version of the CAChe (Oxford Molecular) can do this. I believe MOLDEN can display extended structures, but not build them (short of editing the input file). - Jack -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Jack A. Smith || Union Carbide || Phone: (304) 747-5797 Catalyst Skill Center || FAX: (304) 747-4672 P.O. Box 8361 || S. Charleston, WV 25303 || smithja@ucarb.com -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- ============================================================================ ====================== X-Sender: caracas@mail.gem.ucl.ac.be X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 23 Oct 1998 14:13:17 +0200 To: ole.swang@chem.sintef.no From: Razvan CARACAS Subject: visualizing software Dear Ole Swang, There are other softwares doing this. You should have a look at http://www.iucr.ac.uk and follow the link SINCRIS which will lead you to a library of sowtwares. MSI is for Unix For Windows3.11 you have WAtoms and for Dos Atoms both by Eric Dowty A similar package exists (probably by the same author) to draw morphologies. For Mac you have CrystalDesigner All are for money. I have worked With MSI (Cerius) and (W)Atoms. They are both OK. You have also in the ICSD Retrieve a crystal visualizer (bad!) For "artistic" images of structures, I have done a small software package which allows you to generate *.dxf files starting either from output of (W)Atoms or from a cartesian list of atoms. The dxf files may be imported in any 3D rendering package, and I assure you that (working with 3DStudio, for example) you will obtain excellent images. N.B. My software is free, it is enough to ask for it. Best regards, Razvan Caracas Universite Catholique de Louvain Laboratoire de Geologie e-mail: caracas@gem.ucl.ac.be 3, place Louis Pasteur tel: 0032 10 47.28.55 1348 Louvain-la-Neuve fax: 0032 10 47.24.29 Belgium ============================================================================ ==============0 From: "Leslie Glasser" Organization: CHEMISTRY - WITS UNIVERSITY To: Ole.Swang@chem.sintef.no Date: Fri, 23 Oct 1998 14:37:33 GMT + 2:00 Subject: Re: CCL:Materials builder Priority: normal X-mailer: Pegasus Mail v3.22 > I am looking for software for building solid-state structures, > ie. building a unit cell and visualizing the extended structure. > MSI sells this kind of software, are there any others, commercial > or not? Any information is appreciated. I will summarize if asked. Try Atoms for Windows, Shape Software Eric Dowty E-mail 74457.1703@compuserve.com Leslie ============================================================== (Prof.) Leslie Glasser Dept. of Chemistry E-mail: glasser@aurum.chem.wits.ac.za Univ. of Witwatersrand Tel: Intl + 27 11 716-2070 P. O. WITS 2050 Fax: Intl + 27 11 339-7967 South Africa Home Pages: University http://sunsite.wits.ac.za Chemistry http://www.chem.wits.ac.za ====================================================================== ============================================================================ =========================== ender: cbas25@trd.sintef.no Date: Fri, 23 Oct 1998 14:01:51 +0100 From: "Dr. Peter Bladon" Reply-To: cbas25@strath.ac.uk Organization: University of Strathclyde X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32) To: Ole.Swang@chem.sintef.no Subject: Re: CCL:Materials builder Dear Ole Swang, The molecular modelling package INTERCHEM has a facility for replicating ths asymmetric unit of a crystal structure, either to produce a single unit cell, or to give a network of unit cells. It takes in data in the formats of the Cambridge data base. I suppose that you could construct data in these formats. See the web page: http://interchem.chem.strath.ac.uk/inter/interprobe.html Yours sincerely, Peter Bladon ============================================================================ ================================= X-Mailer: exmh version 2.0.1 12/23/97 To: Ole.Swang@chem.sintef.no Subject: Re: CCL:Materials builder Date: Fri, 23 Oct 1998 15:29:21 +0200 From: Regis Gautier CaRine 3.0 do this kind of thing. More informations can be obtain at : Cyrille.Boudias@UTC.fr -------------------------------------------------------------- Regis GAUTIER Laboratoire de Chimie du Solide et Inorganique Moleculaire UMR CNRS 6511 - Universite de Rennes 1, Campus de Beaulieu 35042 Rennes Cedex, FRANCE; E-mail: rgautier@univ-rennes1.fr Tel: 33 2 99 28 67 78; Fax: 33 2 99 63 57 04 --------------------------------------------------------------- ============================================================================ ============================ From: Keith Refson Date: Fri, 23 Oct 1998 14:33:32 +0100 (BST) To: Ole.Swang@chem.sintef.no Subject: CCL:Materials builder X-Mailer: VM 6.62 under Emacs 20.3.1 Ole.Swang@chem.sintef.no writes: > I am looking for software for building solid-state structures, > ie. building a unit cell and visualizing the extended structure. > MSI sells this kind of software, are there any others, commercial > or not? Any information is appreciated. I will summarize if asked. There's also the surface science shell (despite the name it does 3D structures). It requires AVS. http://www.dl.ac.uk/CCP/CCP3/SHELL/shell.html Keith Refson -- ------------------------------------------------------------------------------ Email: Keith.Refson@ | Tel: +44 1865 272026 | Dr Keith Refson, | earth.ox.ac.uk | Fax: +44 1865 272072 | Dept of Earth Sciences | Spam: root@cyberpromo.com | Parks Road, Oxford OX1 3PR, UK| ------------------------------------------------------------------------------ ============================================================================ ============================== Subject: RE: CCL To: Ole.Swang@chem.sintef.no Date: Fri, 23 Oct 1998 16:48:27 +0200 (MDT) Cc: schaft@caos.kun.nl (Gijs Schaftenaar) X-Mailer: ELM [version 2.4 PL25] From: Gijs Schaftenaar Dear Ole Swang, > > > Dear fellow computational chemists, > > I am looking for software for building solid-state structures, > ie. building a unit cell and visualizing the extended structure. > MSI sells this kind of software, are there any others, commercial > or not? Any information is appreciated. I will summarize if asked. > Molden can do these things. URL: http://www.caos.kun.nl/~schaft/molden/molden.html It creates a default set of cell parameters if there are none, and you can change these with the spacegroup and the position/orientation of the molecule in the cell. Via the z-matrix editor you can change the molecule it self. Molden writes crystal information as cssr (chemx) mol2, msf or shelx file. It can read the following formats containing crystal information: cssr, fdat, shelx, mol2, msf, biosym arc & car Regards, Gijs Schaftenaar -- +----------------------------+-----------------------------------+ Gijs Schaftenaar, Drs. | CAOS/CAMM Center Email: schaft@caos.kun.nl | University of Nijmegen URL : http://www.caos.kun.nl/staff/schaft.html Tel. : +31 24 3653369 | Toernooiveld 1 Fax : +31 24 3652977 | 6525 ED Nijmegen, The Netherlands +-------- CAOS/CAMM is the Dutch National Node in EMBnet --------+ ============================================================================ ============================ From: "BAYARD Francois" Organization: COMS To: Ole.Swang@chem.sintef.no Date: Mon, 26 Oct 1998 07:51:55 GMT+0100 Subject: Re: CCL:Materials builder Reply-to: bayard@coms1.cpe.fr X-Confirm-Reading-To: bayard@coms1.cpe.fr X-pmrqc: 1 Priority: normal > From: Ole.Swang@chem.sintef.no > Date: Fri, 23 Oct 1998 11:28:47 +0200 > To: CHEMISTRY@www.ccl.net > Subject: CCL:Materials builder > > Dear fellow computational chemists, > > I am looking for software for building > solid-state structures, ie. building a unit cell > and visualizing the extended structure. MSI sells > this kind of software, are there any others, > commercial or not? Any information is > appreciated. I will summarize if asked. > > We use actually Sybyl from Tripos which is able to do that job, there is also a soft call Carine speciallized for that purpose. Best regards Francois BAYARD Laboratoire COMS - CNRS/CPE UMR 9986 Bat F308 CPE LYON 43 Bd du 11 Novembre 1918 - BP2077 F-69616 VILLEURBANNE CEDEX - FRANCE ------------------------------- e-mail bayard@coms1.cpe.fr tel (+33) 4 72 43 18 08 fax (+33) 4 72 43 17 95 ------------------------------- ============================================================================ ================== ------------------------------------------------------------------- Ole Swang Research Scientist, Dr. Scient. ------------------------------------------------------------------- SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry P. O. Box 124 Blindern, N-0314 Oslo, Norway Phone: +47 22 06 74 29 Fax: +47 22 06 73 50 Email: ole.swang@chem.sintef.no URL: http://www.sintef.no/units/chem/catalysis_oslo/ole.html ----------------- .-.. .- ..--- .- --.. ------------------------- From chemistry-request@www.ccl.net Tue Oct 27 10:50:51 1998 Received: from tehama.criticalpath.net (burnett.paix.cp.net [209.228.15.43]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA29268 Tue, 27 Oct 1998 10:50:50 -0500 (EST) Message-Id: <199810271550.KAA29268@www.ccl.net> Received: (cpmta 2041 invoked from network); 27 Oct 1998 07:50:50 -0800 Received: from pcb4122.univ-lemans.fr (193.52.30.155) by smtp.cristal.org with SMTP; 27 Oct 1998 07:50:49 -0800 X-Sent: 27 Oct 1998 15:50:49 GMT X-Sender: pop@mail.cristal.org X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Tue, 27 Oct 1998 16:55:46 +0100 To: CCL From: Armel Le Bail Subject: Updating the ISI's most cited authors lists Cc: armel@fluo.univ-lemans.fr References: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues, Now almost one year that the ISI's most cited chemists (10858 cited at least 500 times) and physicists (1120 first) lists are freely available at http://www.cristal.org/cit.html (US) or at http://fluo.univ-lemans.fr:8001/cit.html (France). The search engines were asked for ~13000 names/month and various partial or full lists were downloaded ~2000/month since December 1997, as a mean. Peoples may be interested by the knowledge of their own rank or by the rank of colleagues. Institutions may use those lists for evaluation. Students may decide to make a post-doc according to informations from those lists. Etc. For inverse reasons, there could be individuals or groups working against those lists publication. However, the lists gather citations in the range 1981-June 1997. They are now outdated. May I remember the story of the lists availability. Following the publication of the 50 most cited chemists by D. Pendleburry >from ISI, it was clear that a full list of 10858 names had been built. After discussions, I bought this full chemists list US$ 1000, sharing the cost with a group of 36 colleagues. Then, ISI sent me also the 10 first pages of the physicists list, for free. The Web access was then tolerated. There is unfortunately no evidence that ISI will distribute updated lists (in spite of asking me for my search engine PERL script and of being interested in the number of Web access, month after month). Maybe it is to the Scientific Community to insist for obtaining them. They are at the ISI disposal, at the easy click of a button. I did not obtained any answer to my recent queries about updating. Some of you could have more influence... Armel Le Bail PS - A huge correspondence was initiated by these lists availability. Some typical comments are below : > > It is a pity that ISI is a for-profit organisation! You did a fine service > to the community by making the list available. There should > be a way that scientists have access to this information WITHOUT > paying money for it! > I really appreciate what you did. This has been a wonderful service to > the community. > I wonder if you have analyzed the data in anyway. More specifically is > there even a rough relationship between total citations and rank? For > example is a log-log plot of rank vs total citations linear? If so > what is the slope? This would allow one to see eg if there is any real > difference between being ranked 200 vs 400 or 1000 vs 3000 etc etc. > Just a thought. > Do you have available on line on the web a ranked > list of the 10,000 or so most cited physicists? > (like your list for chemists). > For instance, all physicists with more than 500 citations. > Many researchers and faculty members would be very, very > interested in that list. Please let me know how to access it. > Do you plan tu update the list? > Great!!! Thanks a lot!! Your stuff is extremely interesting and > we welcome your activities really gratefully. > Would you mind to comment about my querries? > a) Is the list of citations free of selfcitations? > b) Do you involve journals dealing with electrochemistry? > I miss some people on your list who are active in this field > and who enjoy rather frequent quoting. Etc All the 1998 Nobel in Chemistry and Physics, but Kohn, were inside these lists. Kohn being probably ranked >1120 in the physicists list (with a chemistry Nobel, and this suggests some discrepancies between ISI and the Nobels about what are exactly chemistry and physics :-) Author(s) Name Average citation Total articles Total citations Rank by total citations TSUI DC 36.08 184 6638 71 STORMER HL 54.50 98 5341 133 LAUGHLIN RB 81.00 46 3726 374 POPLE JA 79.80 176 14044 2 Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/