From chemistry-request@server.ccl.net Thu May 6 06:24:48 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA12732 for ; Thu, 6 May 1999 06:24:48 -0400 Received: from iris.chem.cuhk.edu.hk (iris.chem.cuhk.edu.hk [137.189.38.205]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA03402 Thu, 6 May 1999 06:19:52 -0400 (EDT) Received: (from carol@localhost) by iris.chem.cuhk.edu.hk (8.9.1/8.9.1) id DAA01376; Thu, 6 May 1999 03:19:08 -0700 (PDT) Date: Thu, 6 May 1999 03:19:07 -0700 (PDT) From: "Carol Y.Y. Au" To: chemistry@www.ccl.net Subject: Calculation of the FC contributions Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I have some questions in the calculations of the Fermi Contact contribution. Referring to the Gaussian menu, the FIELD keyword requests that a finite field be added to calculation. When the field involve a Fermi contact term, FIELD=F(M)N where F(M) designates a Fermi contact perturbation for atom M (following the ordering in the molecule specification sectin of the input file). N*0.0001 specifies the magnitude of the Fermi contact perturbation. For instance, Field=F(3)27 which applies a perturbation of 0.0027 times the spin density on atom 3. I have no idea in choosing the value of N. I am uncertain whether this value is arbitrary or have some rules in choosing it. Could anyone give me some suggestions in choosing the value of N? Thanks. Best wishes, Carol Au Dept. of Chem. CUHK E-mail :carol@iris.chem.cuhk.edu.hk Phone :(852) 2609 6167 Fax :(852) 2603 5057 From chemistry-request@server.ccl.net Wed May 5 01:36:28 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA28510 for ; Wed, 5 May 1999 01:36:27 -0400 Received: from ensaia.u-nancy.fr (ensaia.u-nancy.fr [192.93.11.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA22543 Wed, 5 May 1999 01:31:47 -0400 (EDT) From: lichtfouse@ensaia.u-nancy.fr Received: from [192.93.11.174] (lichtfouse.ensaia.u-nancy.fr [192.93.11.174]) by ensaia.u-nancy.fr (8.8.8-scinfo/8.8.8-scinfo-secu) with ESMTP id HAA16327; Wed, 5 May 1999 07:29:35 +0200 (MET DST) Date: Wed, 5 May 1999 07:29:35 +0200 (MET DST) X-Sender: lichtfou@ensaia.u-nancy.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" To: chemistry@ccl.net Subject: French MS meeting Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id BAA28511 On the behalf of the French Mass Spectrometry Society, I am pleased to announce that the 16th FRENCH MASS SPECTROMETRY MEETING will be held in NANCY, France, from the 6th to the 9th SEPTEMBER 1999. The main topics are ENVIRONMENT, BIOLOGY, OENOLOGY (wine science), MEDICINE, GEOLOGY, CHEMISTRY, and ARCHAEOLOGY. The official language of the meeting is French. Nonetheless, we will accept a restricted number of English communications for those who wish to come and visit our beautiful Lorraine county (food is not so bad, too...). FOR FURTHER INFORMATION (IN FRENCH), PLEASE EMAIL ME YOUR FULL ADDRESS. All the best, Eric Dr Eric LICHTFOUSE Sols and Environment Laboratories INRA-ENSAIA/INPL, BP 172 2, avenue de la Foret de Haye F-54505 Vandoeuvre-les-Nancy Cedex, France Phone (33) 3 83 59 58 99 (-58 45, -58 65) Fax (33) 3 83 59 57 91 lichtfouse@ensaia.u-nancy.fr 16e Journees Francaises de Spectrometrie de Masse. Environnement, Biologie, Oenologie, Médecine, Géologie, Chimie, Archéologie, Mécanismes... Palais des Congrès Nancy 6-9 Septembre 1999 http://www.inra.fr/COLLOQUES/PROG/nancy.html Session du Club des Jeunes (6 sept. 1999) http://www.cjsm.espci.fr Renseignements : Carine BRYSELBOUT French Mass Spectrometry Society http://www.admp6.jussieu.fr/sfsm French Chemical Society http://www.sfc.fr/ 1999 Annee de l'Art Nouveau avec l'Ecole de Nancy Renseignements : Office de Tourisme de Nancy http://www.ot-nancy.fr From chemistry-request@server.ccl.net Wed May 5 11:13:43 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA00734 for ; Wed, 5 May 1999 11:13:38 -0400 Received: from scsx01.sc.ehu.es (root@scsx01.sc.ehu.es [158.227.150.40]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA00542 Wed, 5 May 1999 11:08:40 -0400 (EDT) From: pobmelat@sq.ehu.es Received: from scox01.sc.ehu.es (scox01.sc.ehu.es [158.227.150.10]) by scsx01.sc.ehu.es (8.9.3/8.9.1) with ESMTP id RAA27166 for ; Wed, 5 May 1999 17:08:27 +0200 (MET DST) Received: from sq.ehu.es (pobmelat@sqpx44.sq.ehu.es [158.227.108.144]) by scox01.sc.ehu.es (8.9.3/8.9.1) with ESMTP id RAA09379 for ; Wed, 5 May 1999 17:08:25 +0200 (MET DST) Sender: pobmelat@sc.ehu.es Message-ID: <37305F32.3F632BC1@sq.ehu.es> Date: Wed, 05 May 1999 17:09:38 +0200 Reply-To: pobmelat@sq.ehu.es Organization: E.H.U. X-Mailer: Mozilla 4.5 [en] (X11; I; Linux 2.2.5 i686) X-Accept-Language: Spanish, es, en MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Symposium: Electronic Structure: Predictions and Applications II Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA00735 Electronic Structure: Predictions and Applications II 9 June 1999 Chemistry Department The University of the Basque Country Euskal Herria The "Electronic Structure: Predictions and Applications II" workshop is scheduled to take place on Wednesday 9 June 1999 at the Chemistry Department of the University of the Basque Country. The workshop will consist of a series of invited talks of about 40 minutes duration followed by an open discussion of the topic for the remaining 10, minutes.The chairman will be Prof. Jesus M. Ugalde, from the University of the Basque Country and the invited speakers are J. R. Boyd (Halifax, Canada), J. M. Mercero (Donostia), M. Yañez (Madrid), J. E. Fowler (Donostia), F. P. Cossio (Donostia), A. Lledos (Barcelona), L. A. Eriksson (Uppsala, Sweden) and P. B. Armentrout (Salt Lake City, USA). Registration There will be no registration fee. However, participants will have to manage their accomodation and meals, but do not hesitate to contact us for any help. The coffee and the lunch of the symposium will be paid by the Chemistry Department.The number of participants will restricted to a maximum of 40 people, who will be inscribed on a first-come first-served basis. Print off this form and fax, mail, or e-mail to the following address, Txoni Matxain Kimika Fakultatea Euskal Herriko Unibertsitatea P.K. 1072, 20008 Donostia Euskal Herria ("Spain") Voice: +3443-448000 Ext. 5341 Fax: +3443-212236 e-mail: pobmabej@sq.ehu.es Complete in block capitals Family Name: Title: First Name: Job Title: Organization: Address: Post / Zip Code Country: Tel: Fax: E-mail: Vegetarian diet Yes / No For more information, and a complete program, please contact our web page: http://www.sc.ehu.es/chemistry/theory From chemistry-request@server.ccl.net Wed May 5 15:35:45 1999 Received: from crash.Mathematik.Uni-Bielefeld.DE (crash.Mathematik.Uni-Bielefeld.DE [129.70.14.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA03260 for ; Wed, 5 May 1999 15:35:43 -0400 Received: from math24.Mathematik.Uni-Bielefeld.DE (math24.Mathematik.Uni-Bielefeld.DE [129.70.14.16]) by crash.Mathematik.Uni-Bielefeld.DE (8.8.8/8.8.8) with ESMTP id VAA03052; Wed, 5 May 1999 21:30:52 +0200 (MET DST) From: Georg Fuellen Received: (from fuellen@localhost) by math24.Mathematik.Uni-Bielefeld.DE (8.8.3/8.8.8) id VAA26712; Wed, 5 May 1999 21:30:51 +0200 Message-Id: <199905051930.VAA26712@math24.Mathematik.Uni-Bielefeld.DE> Subject: CCL: Re: XML for Bioinformtics Data To: chemistry@ccl.net Date: Wed, 5 May 1999 21:30:50 +0200 (MET DST) Cc: fuellen@Mathematik.Uni-Bielefeld.DE (Georg Fuellen), Gerald.Loeffler@vienna.at Reply-To: fuellen@alum.mit.edu X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Gerald Loeffler wrote, > I know that XML is currently being used for chemistry-related data (CML, > see http://www.xml-cml.org/), but I haven't heard of any efforts in the > area of Bioinformatics. See http://bio.perl.org/Projects/XML/ and the discussion at http://www.uni-bielefeld.de/mailinglists/BCD/vsns-bcd-perl/9901/index.html > So please view this message as targeted towards > the Bioinformatics community that is not served by CML. (CML has a > DNA/protein sequence tag.) (note that I'm not subscribed to CCL-- pls mail me Cc's if you respond to this mail.) best wishes, georg fuellen@alum.mit.edu Univ. Bielefeld, Research Group in Practical Comp. Science http://www.techfak.uni-bielefeld.de/~fuellen/ From chemistry-request@server.ccl.net Thu May 6 09:50:28 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA14846 for ; Thu, 6 May 1999 09:50:28 -0400 Received: from smtp3.fas.harvard.edu (root@smtp3.fas.harvard.edu [140.247.30.83]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA03887; Thu, 6 May 1999 09:45:31 -0400 (EDT) Received: from login6.fas.harvard.edu (IDENT:daizadeh@login6.fas.harvard.edu [140.247.30.76]) by smtp3.fas.harvard.edu with ESMTP id JAA00235 Received: by login6.fas.harvard.edu with ESMTP id JAA01758 Date: Thu, 6 May 1999 09:45:31 -0400 (EDT) From: Iraj Daizadeh To: bio-info@net.bio.net, chemistry@www.ccl.net, chemistry-request@www.ccl.net Subject: Eddington Principle Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello. Is anyone aware of the Eddington's Principle of Identification? I cant seem to find anything on this topic. I found the abovementioned title in Dirac's Proc.Roy.Soc.ofLond.A133.1931.pp.60-72 paper... Thanks, Iraj Iraj Daizadeh, Ph. D. Harvard University Department of Cellular and Molecular Biology The Biological Laboratories, Box #140 16 Divinity Avenue Cambridge, MA 02138 Phone: (617) 495-0783 (617) 495-0560 Fax: (617) 496-4313 Email: daizadeh@fas.harvard.edu From chemistry-request@server.ccl.net Thu May 6 09:50:56 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA14864 for ; Thu, 6 May 1999 09:50:56 -0400 Received: from zeus.ruca.ua.ac.be (cdemeyer@zeus.ruca.ua.ac.be [143.129.201.210]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA03885 Thu, 6 May 1999 09:45:29 -0400 (EDT) Received: (from cdemeyer@localhost) by zeus.ruca.ua.ac.be (8.8.6 (PHNE_14041)/8.8.6) id PAA01472 for chemistry@www.ccl.net; Thu, 6 May 1999 15:42:06 +0200 (METDST) From: Christiaan De Meyer Message-Id: <199905061342.PAA01472@zeus.ruca.ua.ac.be> Subject: Dipole Derivatives To: chemistry@www.ccl.net Date: Thu, 06 May 1999 15:42:06 METDST X-Mailer: Elm [revision: 212.4] Dear CCL'ers, Using gaussian94 I was able to calculate dipole derivatives w.r.t. cartesian coor- dinates. In the output matrix form I found out that each three subsequent lines describe the dipole derivatives of one atom. Now I want to ask if any of you knows how I should understand the THREE COLUMNS in the output matrix; are they standing for the cartesian derivatives w.r.t. x,y and z or are they standing for the components of the dipole moment along x,y and z? Thanks a lot, Christiaan De Meyer Dep. of Chemistry RUCA Groenenborgerlaan 171 Antwerp (Belgium) email:cdemeyer@ruca.ua.ac.be From chemistry-request@server.ccl.net Thu May 6 10:21:37 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA15408 for ; Thu, 6 May 1999 10:21:37 -0400 Received: from FAIR1.FAIRFIELD.EDU (fair1.fairfield.edu [192.160.243.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA04013 Thu, 6 May 1999 10:16:40 -0400 (EDT) Received: from [192.160.243.52] by FAIR1.FAIRFIELD.EDU (PMDF V5.1-11 #28278) with ESMTP id <01JAVGC0X4RK000VIY@FAIR1.FAIRFIELD.EDU> for chemistry@www.ccl.net; Thu, 6 May 1999 10:12:05 EDT Date: Thu, 06 May 1999 11:19:12 -0400 From: "L. Kraig Steffen" Subject: End of the Semester giggle To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" As the semester winds down I thought people might enjoy a little laugh. Here are a few of the best word processsor spell checker gaffes I have encountered while working on chemistry topics. Chemistry Term Suggested Replacement unreactive unrequited solvation salvation Toluene Tulane Hueckel Heckle structure strikeout aryl aerial Send your favorites to me and I will compile the whole list and make it avialable on the web. Back to writing finals... L. Kraig Steffen Associate Professor of Chemistry Fairfield University, Fairfield CT 06430 203 254 4000 x 2254 fax: 203 254 4034 email: lsteffen@fair1.fairfield.edu www: http://192.160.244.139/chem/steffen.html From chemistry-request@server.ccl.net Thu May 6 14:57:54 1999 Received: from smtp3.fas.harvard.edu (root@smtp3.fas.harvard.edu [140.247.30.83]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA20806 for ; Thu, 6 May 1999 14:57:54 -0400 Received: from login1.fas.harvard.edu (IDENT:daizadeh@login1.fas.harvard.edu [140.247.30.71]) by smtp3.fas.harvard.edu with ESMTP id OAA01943; Thu, 6 May 1999 14:52:55 -0400 (EDT) Received: by login1.fas.harvard.edu with ESMTP id OAA15774; Thu, 6 May 1999 14:52:55 -0400 (EDT) Date: Thu, 6 May 1999 14:52:55 -0400 (EDT) From: Iraj Daizadeh To: chemistry@ccl.net Subject: Eddington Principle Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello. Is anyone aware of the Eddington's Principle of Identification? I cant seem to find anything on this topic. I found the abovementioned title in Dirac's Proc.Roy.Soc.ofLond.A133.1931.pp.60-72 paper... Thanks, Iraj Iraj Daizadeh, Ph. D. Harvard University Department of Cellular and Molecular Biology The Biological Laboratories, Box #140 16 Divinity Avenue Cambridge, MA 02138 Phone: (617) 495-0783 (617) 495-0560 Fax: (617) 496-4313 Email: daizadeh@fas.harvard.edu From chemistry-request@server.ccl.net Thu May 6 23:18:57 1999 Received: from schilling.ucdavis.edu (root@schilling.ucdavis.edu [169.237.105.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA25281 for ; Thu, 6 May 1999 23:18:57 -0400 Received: from indigo.ucdavis.edu (indigo.ucdavis.edu [169.237.38.19]) by schilling.ucdavis.edu (8.9.3/UCD3.13.10) with ESMTP id UAA10237 for ; Thu, 6 May 1999 20:13:54 -0700 (PDT) Received: from indigo.ucdavis.edu (kappa.ucdavis.edu [169.237.38.55]) by indigo.ucdavis.edu (8.8.8/UCD3.12.10) with ESMTP id UAA29659 for ; Thu, 6 May 1999 20:14:35 -0700 (PDT) Sender: jwang@indigo.ucdavis.edu Message-ID: <37325A9A.D0609113@indigo.ucdavis.edu> Date: Thu, 06 May 1999 20:14:34 -0700 From: Jian Wang X-Mailer: Mozilla 4.5 [en] (X11; I; IRIX64 6.2 IP28) X-Accept-Language: en MIME-Version: 1.0 To: Chemistry@ccl.net Subject: news group Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I have a Fortran code, it runs ok when the dimension of array is small, but gives Segmentation fault when the array is large. Compile does not show prblem though. Does anyone know a debug utility in Fortran, like gdb in C. jwang