From chemistry-request@ccl.net Tue Feb 22 15:38:40 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1MKcdhU004110 for ; Tue, 22 Feb 2005 15:38:39 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j1MKcd1g004107 for chemistry..at..ccl.net; Tue, 22 Feb 2005 15:38:39 -0500 Date: Tue, 22 Feb 2005 15:38:39 -0500 Message-Id: <200502222038.j1MKcd1g004107..at..server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request..at..ccl.net using -f From: "Sandeep, , Kumar" To: chemistry..at..ccl.net X-Web-Message-Number: 050222153735-3764 Subject: W:Installing windows under linux X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, I have got a dual processor computer with pre-installed Redhat linux. I want to install windows also on the same machine and run it in dual boot mode. I am told that usually people install windows first and then linux. However this is not the case for me. Does anyone know how should I install windows XP? Yours sincerely, Sandeep Kumar Associate Research Scientist, Department of Biology, Johns Hopkins Univ., Baltimore, MD 21218. Phone: 410-516-8356; email : kumarsan AT jhu.edu From chemistry-request@ccl.net Wed Feb 23 03:36:23 2005 Received: from exmails2.chem.ucla.edu (exmails2.chem.ucla.edu [169.232.134.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1N8aLhU032060 for ; Wed, 23 Feb 2005 03:36:22 -0500 Received: from [169.232.225.141] (ts12-21.dialup.bol.ucla.edu [169.232.224.223]) (authenticated bits=0) by exmails2.chem.ucla.edu (8.12.8/8.12.8) with ESMTP id j1N8aIuh001859; Wed, 23 Feb 2005 00:36:20 -0800 Mime-Version: 1.0 X-Sender: scerri{at}chlorine.chem.ucla.edu (Unverified) Message-Id: In-Reply-To: References: <4ce7535b5e7449995f7e1aa1e6083c60{at}cea.fr> Date: Wed, 23 Feb 2005 00:36:09 -0800 To: khinsen{at}cea.fr From: Eric Scerri Subject: Re: CCL:orbitals and reality Cc: ccl Content-Type: text/plain; charset="us-ascii" ; format="flowed" X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net > >It doesn't seem inconceivable to me that one day high-energy >physicist will decompose the electron in the same way as they >decomposed the proton. Would you then still say that electrons are >"real"? >-- >------------------------------------------------------------------------ >------- >Konrad Hinsen With all respect Konrad, this is reductionism taken to a ridiculous extreme. Do the beloved molecules of the chemist cease to exist just because they can be decomposed into atoms? No they dont! Molecules are just as real as atoms, organism are just are real as molecules and societies are just as real as individuals. Or is there just one reality which keeps shrinking down to smaller and smaller dimensions? eric scerri -- Dr. Eric Scerri , UCLA, Department of Chemistry & Biochemistry, 607 Charles E. Young Drive East, Los Angeles, CA 90095-1569 USA E-mail : scerri{at}chem.ucla.edu tel: 310 206 7443 fax: 310 206 2061 Web Page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html Editor of Foundations of Chemistry http://www.kluweronline.com/issn/1386-4238 Also see International Society for the Philosophy of Chemistry http://ispc.sas.upenn.edu/ From chemistry-request@ccl.net Wed Feb 23 03:22:29 2005 Received: from postfix4-1.free.fr (postfix4-1.free.fr [213.228.0.62]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1N8MRhU031460 for ; Wed, 23 Feb 2005 03:22:27 -0500 Received: from [82.66.102.10] (michelet-4-82-66-102-10.fbx.proxad.net [82.66.102.10]) by postfix4-1.free.fr (Postfix) with ESMTP id CAA5C29B1F5; Wed, 23 Feb 2005 09:22:26 +0100 (CET) In-Reply-To: References: <4ce7535b5e7449995f7e1aa1e6083c60_at_cea.fr> Mime-Version: 1.0 (Apple Message framework v619.2) Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Message-Id: Content-Transfer-Encoding: 7bit Cc: ccl From: khinsen_at_cea.fr Subject: Re: CCL:orbitals and reality Date: Wed, 23 Feb 2005 09:22:26 +0100 To: Eric Scerri X-Mailer: Apple Mail (2.619.2) X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On 20.02.2005, at 00:13, Eric Scerri wrote: > To my mind this is a rather disappointing attitude. The emergence of > philosophical discussions among scientists is surely a sign of change > occurring and should be welcomed as a respite from the day-to-day work > and as an opportunity for practitioners from different parts of the > field to engage in fruitful discussion, more widely than in the normal > course of events. I agree! > It seems to be that there are some rather formidable grounds for > believing in the real physical existence of electrons as opposed to > orbitals even though neither are directly observable. Yes we only > observe properties of electrons but we then infer the existence of a > particle that gives rise to these properties. What I wanted to point out is that there is no *fundamental* difference between electrons and orbitals as far as their "existence" is concerned. The difference is one of quantity rather than quality, although I agree of course that the difference is huge. I could have taken a more extreme example than electrons. My office chair, for example. The "office chair" model explains a huge number of my personal sensorial experiences, and also agrees with the experience of other people as they communicate it to me. For all practical purposes it "exists", but still it is just a mental model that helps me organize my impressions. > Starting with J.J. Thomson in 1897, if not before, many properties of > electrons have been 'observed' such as its mass, charge and spin. > Would it not be a miracle if all these experiments pointed towards the > existence of the electron and yet there was no such particle (The no > miracle argument for realism). Define "particle" and "miracle"... > There have been a number of very influential theories of the electron > starting with Thomson, Rutherford, Bohr, Schrodinger, Dirac etc. Even > though these theories may have described the electron in different > ways there is little doubt about the continuity of reference. In > other words there is No, because all those theories are built on the same mental image of a "particle". > In addition there has never been any feature within these theories > that have specifically ruled out the physical existence of the > electron. There couldn't be according to my view, as "physical existence" is not a property that can be verified and thus has no place in a scientific theory. Perhaps electrons are not the best illustration of what I am trying to get at. Let's consider protons. Do they "exist"? Or are they merely a convenient label for bound states of three quarks? Do the quarks "exist", or are they merely a convenient concept for explaining the properties of protons and neutrons, given that there is no evidence for quarks in isolation? It doesn't seem inconceivable to me that one day high-energy physicist will decompose the electron in the same way as they decomposed the proton. Would you then still say that electrons are "real"? -- ------------------------------------------------------------------------ ------- Konrad Hinsen Laboratoire Leon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France Tel.: +33-1 69 08 79 25 Fax: +33-1 69 08 82 61 E-Mail: khinsen_at_cea.fr ------------------------------------------------------------------------ ------- From chemistry-request@ccl.net Wed Feb 23 06:16:38 2005 Received: from sender-01.it.helsinki.fi (sender-01.it.helsinki.fi [128.214.205.139]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1NBGa63008276 for ; Wed, 23 Feb 2005 06:16:37 -0500 Received: from soul.it.helsinki.fi (soul.it.helsinki.fi [128.214.189.108]) by sender-01.it.helsinki.fi (8.13.3/8.13.3) with ESMTP id j1N9wVU2031243; Wed, 23 Feb 2005 11:58:31 +0200 Received: from soul.it.helsinki.fi (localhost [127.0.0.1]) by soul.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id j1N9wVx3517941; Wed, 23 Feb 2005 11:58:31 +0200 (EET) Received: from localhost (mpjohans@localhost) by soul.it.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id j1N9wU56518657; Wed, 23 Feb 2005 11:58:31 +0200 (EET) X-Authentication-Warning: soul.it.helsinki.fi: mpjohans owned process doing -bs Date: Wed, 23 Feb 2005 11:58:30 +0200 (EET) From: Mikael Johansson X-X-Sender: mpjohans:at:soul.it.helsinki.fi To: "Sandeep, , Kumar" cc: chemistry:at:ccl.net Subject: Re: CCL:W:Installing windows under linux In-Reply-To: <200502222038.j1MKcd1g004107:at:server.ccl.net> Message-ID: References: <200502222038.j1MKcd1g004107:at:server.ccl.net> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello Kumar and All! On Tue, 22 Feb 2005, Sandeep, , Kumar wrote: > I have got a dual processor computer with pre-installed Redhat linux. > I want to install windows also on the same machine and run it in dual > boot mode. I am told that usually people install windows first and then > linux. However this is not the case for me. Does anyone know how should > I install windows XP? Short version: If you have enough free unpartitioned space on your hard drives, just install XP but be careful to manually select where (which partition) to install. After installation of XP, you will have to edit the boot loader of the system so you can select to load either XP or Linux. Either edit BOOT.INI under XP [1] or reinstall Grub/LILO under Linux (using a boot CD/floppy). If your Linux installation already has all hard drive space partitioned for itself, you have to shrink some Linux partition first, and make the empty space available. The painfulness of this depends on your exact partition/mount point config. 'fdisk' and 'parted' as well as perhaps 'resize2fs' are the tools of choice here, assuming your Linux partition is on an ext2/ext3 file system. The only other file system under Linux that supports shrinking is, AFAIK, reiserfs. If you have some other fs, I guess your only hope is to move the data from one partition to another and delete the empty partition. See [2] for some good info on parted. [1] http://support.microsoft.com/default.aspx?scid=kb;en-us;289022 [2] http://www.linux-mag.com/2003-07/guru_01.html Have a nice day, Mikael J. http://www.helsinki.fi/~mpjohans/ From chemistry-request@ccl.net Wed Feb 23 06:01:57 2005 Received: from www4.ctimail.com (www4.ctimail.com [203.186.94.49]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1NB1s63007559 for ; Wed, 23 Feb 2005 06:01:56 -0500 Received: (from cgiuser@localhost) by www4.ctimail.com (8.10.1/8.10.1) id j1N9YBq15338; Wed, 23 Feb 2005 17:34:11 +0800 (HKT) Date: Wed, 23 Feb 2005 17:34:11 +0800 (HKT) Message-Id: <200502230934.j1N9YBq15338/at/www4.ctimail.com> X-Authentication-Warning: www4.ctimail.com: cgiuser set sender to skpang/at/ctimail.com using -f From: skpang/at/ctimail.com To: chemistry/at/ccl.net Subject: convergence criteria for IRC in G98 A.11 Cc: X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, Why the convergence criteria of MAX/RMS Force and MAX/RMS Displacement for IRC are less tight than those for ground state and transition state geometry optimization when G98 A.11 is used? Is the intermediate searched by IRC valid when those convergence criteria are less tight? Best regards, Patrick skpang/at/ctimail.com From chemistry-request@ccl.net Wed Feb 23 16:20:46 2005 Received: from tiziano.phys.washington.edu (tiziano.phys.washington.edu [128.95.93.135]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1NLKk63002038 for ; Wed, 23 Feb 2005 16:20:46 -0500 Received: from tiziano.phys.washington.edu (localhost.localdomain [127.0.0.1]) by tiziano.phys.washington.edu (8.12.11/8.12.11) with ESMTP id j1NJQwG1018873 for ; Wed, 23 Feb 2005 11:26:58 -0800 Received: from localhost (fer@localhost) by tiziano.phys.washington.edu (8.12.11/8.12.11/Submit) with ESMTP id j1NJQwQF018869 for ; Wed, 23 Feb 2005 11:26:58 -0800 Date: Wed, 23 Feb 2005 11:26:58 -0800 (PST) From: "Fernando D. Vila" To: CHEMISTRY !=! ccl.net Subject: CCL: Transformed integrals.. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net I'm looking for a way to get the transformed integrals out of Gaussian, NWChem or maybe Molpro (some of the codes I have available). I want to code and test some new correlated methods and don't want to have to write the whole program, just get the transformed integrals from somewhere else and play with them. Any advice would be greatly appreciated. Thanks in advance, Fer. Ubi dubium ibi libertas. ******************************************************************************* Fernando D. Vila Voice (206)543-9697 Department of Physics Fax (206)685-0635 University of Washington E-mail fdv !=! u.washington.edu Seattle, WA 98195, USA WWW http://faculty.washington.edu/fdv ******************************************************************************* From chemistry-request@ccl.net Wed Feb 23 14:27:24 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1NJRN63029522 for ; Wed, 23 Feb 2005 14:27:23 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j1NJRNuY029520 for chemistry *o* ccl.net; Wed, 23 Feb 2005 14:27:23 -0500 Date: Wed, 23 Feb 2005 14:27:23 -0500 Message-Id: <200502231927.j1NJRNuY029520 *o* server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request *o* ccl.net using -f From: "Manish, , Sud" To: chemistry *o* ccl.net X-Web-Message-Number: 050223142511-29374 Subject: W:MayaChemTools release - SD/CSV/TSV files and database tools... X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net A new release of MayaChemTools, a collection of Perl scripts to manipulate SD/CSV/TSV files and databases, is available as free software; you can redistribute it and/or modify it under the terms of the GNU LGPL. New scripts: o SDFilesToHTML.pl (Support for these structure viewers: Chem3DActiveX, ChemDrawActiveX, ChemDrawPlugIn, Chime, JME, Jmol, MarvinView, and ViewerActiveX) o TextFilesToHTML.pl o DBSchemaTablesToTextFiles.pl o DBSQLToTextFiles.pl o DBTablesToTextFiles.pl o SortTextFiles.pl o ExtractFromTextFiles.pl o ModifyNewLineChar.pl And various enhancement to these earlier scripts: ExtractFromSDFiles.pl, FilterSDFiles.pl, InfoSDFiles.pl, SplitSDFiles.pl, JoinSDFiles.pl, MolFilesToSD.pl, SDToMolFiles.pl, SplitTextFiles.pl, JoinTextFiles.pl, MergeTextFiles.pl, ModifyTextFilesFormat.pl, MergeTextFilesWithSD.pl For further details about the scripts and to download MayaChemTools package, visit www.mayachemtools.org. And thanks to Andreas Bender, a mirror site is also available at www.cheminformatics.org/MayaChemTools Your feedback is welcome. Manish Sud msud *o* san.rr.com From chemistry-request@ccl.net Wed Feb 23 14:03:22 2005 Received: from postfix4-1.free.fr (postfix4-1.free.fr [213.228.0.62]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1NJ3K63028280 for ; Wed, 23 Feb 2005 14:03:20 -0500 Received: from [82.66.102.10] (michelet-4-82-66-102-10.fbx.proxad.net [82.66.102.10]) by postfix4-1.free.fr (Postfix) with ESMTP id 220BC29B51B; Wed, 23 Feb 2005 20:03:16 +0100 (CET) In-Reply-To: References: <4ce7535b5e7449995f7e1aa1e6083c60 #%# cea.fr> Mime-Version: 1.0 (Apple Message framework v619.2) Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Message-Id: Content-Transfer-Encoding: 7bit Cc: ccl From: khinsen #%# cea.fr Subject: Re: CCL:orbitals and reality Date: Wed, 23 Feb 2005 20:03:14 +0100 To: Eric Scerri X-Mailer: Apple Mail (2.619.2) X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On 23.02.2005, at 09:36, Eric Scerri wrote: > With all respect Konrad, this is reductionism taken to a ridiculous > extreme. > > Do the beloved molecules of the chemist cease to exist just because > they can be decomposed into atoms? No they dont! They are certainly less fundamental for being decomposable. But then, I am a physicist, so my view on molecules is probably different from a chemist's view. > Molecules are just as real as atoms, organism are just are real as > molecules and societies are just as real as individuals. Or is there > just one reality which keeps shrinking down to smaller and smaller > dimensions? The point I am trying to make is that "reality" has no place in a scientific theory. The concept belongs to the realm of metaphysics. In my personal metaphysical world view, molecules, atoms, organisms, and societies are real, part of one single reality of which we only get imperfect information through observation. But there are other metaphysical world views which are just as compatible with the current set of scientific knowledge. By questioning the reality of things like electrons, I was mostly playing devil's advocate. I believe that when discussing a controversial issue such as the reality of orbitals, it is best to leave metaphysical issues aside and concentrate on what one can or cannot say about orbitals within a scientific theory. -- ------------------------------------------------------------------------ ------- Konrad Hinsen Laboratoire Leon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France Tel.: +33-1 69 08 79 25 Fax: +33-1 69 08 82 61 E-Mail: khinsen #%# cea.fr ------------------------------------------------------------------------ ------- From chemistry-request@ccl.net Wed Feb 23 14:52:08 2005 Received: from oceanite.ens-lyon.fr (oceanite.ens-lyon.fr [140.77.1.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1NJq663030657 for ; Wed, 23 Feb 2005 14:52:07 -0500 Received: from localhost (oceanite.ens-lyon.fr [127.0.0.1]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 28F073202D9 for ; Wed, 23 Feb 2005 18:41:37 +0100 (CET) Received: from oceanite.ens-lyon.fr ([127.0.0.1]) by localhost (oceanite [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 24447-03 for ; Wed, 23 Feb 2005 18:41:37 +0100 (CET) Received: from [140.77.2.67] (mambo.ens-lyon.fr [140.77.2.67]) by oceanite.ens-lyon.fr (Postfix) with ESMTP id 071D3320283 for ; Wed, 23 Feb 2005 18:41:37 +0100 (CET) Message-ID: <421CC1FD.90402 |a| ens-lyon.fr> Date: Wed, 23 Feb 2005 18:48:45 +0100 From: Paul Fleurat-Lessard Reply-To: Paul.Fleurat-Lessard |a| ens-lyon.fr User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.8a4) Gecko/20040927 X-Accept-Language: fr-fr, en-us, en MIME-Version: 1.0 To: chemistry |a| ccl.net Subject: Dipole moment using G03 Content-Type: text/plain; charset=ISO-8859-1; format=flowed X-Virus-Scanned: by amavisd-new-20030616-p10 (Debian) at ens-lyon.fr X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j1NJq863030662 Dear CClers, I would like to use G03 for a practical session with my students. In that session, I would like to calculate the dipole moment for LiH and FH. I know how to do this with G03, so no problem here ! My problem is that I would have like my students to estime this dipole moment 'by hand', ie I give them the value of some integrals like <2s(Li)|z|1s(H)> and they calculate the coefficients of the MO so that they can deduce the dipole moment by themselves. Do you know how I can ask G03 to print this kind of integrals ? Thanks in advance, Paul. -- Fleurat-Lessard Paul, Lecturer e-mail: Paul.Fleurat-Lessard |a| ens-lyon.fr Laboratoire de Chimie Ecole Normale Supirieure de Lyon Tel: + 33 (0)4 72 72 81 54 46, Allie d'Italie Fax: + 33 (0)4 72 72 88 60 69364 Lyon Cedex 07 Si vous ne pouvez expliquer un concept ` un enfant de six ans, c'est que vous ne le comprenez pas complhtement. Albert Einstein From chemistry-request@ccl.net Wed Feb 23 20:07:58 2005 Received: from mb2i1.ns.pitt.edu (mb2i1.ns.pitt.edu [136.142.11.140]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1O17w63009697 for ; Wed, 23 Feb 2005 20:07:58 -0500 Received: from [127.0.0.1] ([136.142.109.16]) by pitt.edu (PMDF V6.2-X27 #30902) with ESMTP id <01LL5ED6W4N0007QRS :: mb2i1.ns.pitt.edu> for chemistry :: ccl.net; Wed, 23 Feb 2005 16:02:07 -0500 (EST) Date: Wed, 23 Feb 2005 16:02:07 -0500 From: Kadir Diri Subject: sig figs for orbital energies in G03 To: chemistry :: ccl.net Message-id: <421CEF4F.6000501 :: visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: text/plain; format=flowed; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en-us, en, tr User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.2) Gecko/20040803 X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello! Does anyone know how to make Gaussian print more significant figures for the orbital energies? Thanks! kadir