From chemistry-request@ccl.net Tue Mar 1 23:39:54 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 j224dr4x001110 for ; Tue, 1 Mar 2005 23:39:53 -0500 Received: from [169.232.231.184] (ts18-137.dialup.bol.ucla.edu [169.232.227.150]) (authenticated bits=0) by exmails2.chem.ucla.edu (8.12.8/8.12.8) with ESMTP id j224dkuh014830; Tue, 1 Mar 2005 20:39:49 -0800 Mime-Version: 1.0 X-Sender: scerri-.at.-chlorine.chem.ucla.edu (Unverified) Message-Id: Date: Tue, 1 Mar 2005 20:38:53 -0800 To: PHILCHEM-.at.-LISTSERV.SC.EDU From: Eric Scerri Subject: Phil Sci archives Cc: CHEMED-L-.at.-MAILER.UWF.EDU, history of chemistry , ccl , CHEM-EDUCATION-.at.-JISCMAIL.AC.UK 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 For those who are not aware of this service, there is an archive of pre and some post- prints of articles in philosophy of science at the following website, http://philsci-archive.pitt.edu/#conferences After registering you can type out any key words such as "chemistry" and view all articles that have been deposited in the archives. There are currently 14 titles to be found under the category of chemistry. The total number of articles in the archives is currently 841. regards, -- 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 Mar 2 00:57:52 2005 Received: from deliverator6.gatech.edu (deliverator6.gatech.edu [130.207.165.168]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j225vp4x003596 for ; Wed, 2 Mar 2005 00:57:51 -0500 Received: from hormel1.gatech.edu (hormel1.prism.gatech.edu [130.207.171.11]) (using TLSv1 with cipher EDH-RSA-DES-CBC3-SHA (168/168 bits)) (Client CN "hormel1.prism.gatech.edu", Issuer "Tech Support CA" (verified OK)) by deliverator6.gatech.edu (Postfix) with ESMTP id B84E01F4F for ; Tue, 1 Mar 2005 23:57:11 -0500 (EST) (envelope-from ok16-.at.-mail.gatech.edu) Received: from ([130.207.171.121]) by hormel1.gatech.edu with ESMTP with TLS id KP-BRAPX.4625488; Tue, 01 Mar 2005 23:56:42 -0500 Received: from deliverator1.gatech.edu (localhost [127.0.0.1]) by localhost (Postfix) with ESMTP id 763881FAB87 for ; Tue, 1 Mar 2005 23:56:42 -0500 (EST) (envelope-from ok16-.at.-mail.gatech.edu) Received: from acmex.gatech.edu (acmex.prism.gatech.edu [130.207.171.14]) by deliverator1.gatech.edu (Postfix) with ESMTP id 5ACF41FAB84 for ; Tue, 1 Mar 2005 23:56:42 -0500 (EST) (envelope-from ok16-.at.-mail.gatech.edu) Received: by acmex.gatech.edu (Postfix, from userid 11564) id F28061DFCD; Tue, 1 Mar 2005 23:56:37 -0500 (EST) Received: from localhost (localhost [127.0.0.1]) by acmex.gatech.edu (Postfix) with ESMTP id D1DB81F19E for ; Tue, 1 Mar 2005 23:56:37 -0500 (EST) (envelope-from ok16-.at.-mail.gatech.edu) Date: Tue, 1 Mar 2005 23:56:37 -0500 (EST) From: Ohyun Kwon X-X-Sender: Reply-To: Tommy Ohyun Kwon To: Subject: plotting tddft spectra Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=5.5 required=7.5 tests=FROM_ENDS_IN_NUMS, IMPRONONCABLE_1,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 Dear CCLers; I would greatly appreciate it if anyone could let me have some scripts or programs to plot UV-Vis spectra from G98-tddft results. Thank you so much for your kind attention in advance. Best wishes, Tommy Ohyun Kwon, Ph.D School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia, 30332 Email: ohyun.kwon-.at.-chemistry.gatech.edu From chemistry-request@ccl.net Wed Mar 2 04:15:54 2005 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j229Frqg012646 for ; Wed, 2 Mar 2005 04:15:54 -0500 Received: from drugs.ucd.ie (137.43.140.40) by hawk.dcu.ie (7.0.016) id 41108D1900C6C08D; Wed, 2 Mar 2005 09:15:52 +0000 Subject: Re: CCL:plotting tddft spectra From: "Noel O'Boyle" Reply-To: noel.oboyle_at_ucd.ie To: Ohyun Kwon Cc: chemistry_at_ccl.net In-Reply-To: References: Content-Type: text/plain Message-Id: <1109754528.7750.254.camel_at_drugs.ucd.ie> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.5 (1.4.5-9) Date: Wed, 02 Mar 2005 09:08:48 +0000 Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 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 Tommy, GaussSum at http://gausssum.sf.net will do the job. Please let me know if you have any problems. Regards, Noel On Wed, 2005-03-02 at 04:56, Ohyun Kwon wrote: > Dear CCLers; > I would greatly appreciate it if anyone could let me have some scripts or > programs to plot UV-Vis spectra from G98-tddft results. > Thank you so much for your kind attention in advance. > > Best wishes, > > Tommy Ohyun Kwon, Ph.D > School of Chemistry and Biochemistry > Georgia Institute of Technology > Atlanta Georgia, 30332 > Email: ohyun.kwon_at_chemistry.gatech.edu > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY_at_ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST_at_ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow_at_nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Wed Mar 2 09:15:19 2005 Received: from smtp4.dti.ne.jp (smtp4.dti.ne.jp [202.216.228.39]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j22EFHqg026713 for ; Wed, 2 Mar 2005 09:15:18 -0500 Received: from oemcomputer (PPP178.fukuoka-ip.dti.ne.jp [211.132.92.178]) by smtp4.dti.ne.jp (3.10s) with SMTP id j22EFFPg009456 for ; Wed, 2 Mar 2005 23:15:16 +0900 (JST) Message-ID: <002701c51f31$b85eb440$b25c84d3@oemcomputer> From: "Telkuni Tsuru" To: Subject: QCISD/LanL2DZ Date: Wed, 2 Mar 2005 23:11:24 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 X-Spam-Status: No, hits=2.6 required=7.5 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS 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, CCLers. I like to use QCISD/LanL2DZ for geometry optimization of heavy rare gas atoms system on Gaussian98W. example: # QCISD/LanL2DZ Opt Opting Ar 0.000000 0.000000 0.000000 Xe 5.000000 0.000000 0.000000 When I calculate with QCISD/LanL2DZ, what things should I take into account ? When I receive replies, I will summarize them. ----------------------------------------------------- Telkuni Tsuru telkuni [] venus.dti.ne.jp From chemistry-request@ccl.net Wed Mar 2 11:05:23 2005 Received: from smtp3.Stanford.EDU (smtp3.Stanford.EDU [171.67.16.138]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j22G5Kqg000496 for ; Wed, 2 Mar 2005 11:05:21 -0500 Received: from cardinal2.Stanford.EDU (cardinal2.Stanford.EDU [171.64.15.250]) by smtp3.Stanford.EDU (8.12.11/8.12.11) with ESMTP id j22G5JOW004696; Wed, 2 Mar 2005 08:05:19 -0800 Date: Wed, 2 Mar 2005 08:05:19 -0800 (PST) From: "S.I.Gorelsky" To: Ohyun Kwon cc: chemistry _+_ ccl.net Subject: Re: CCL:plotting tddft spectra In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net SWIzard is up for this: download it at http://www.sg-chem.net/swizard Best regards, S. Gorelsky On Tue, 1 Mar 2005, Ohyun Kwon wrote: > Dear CCLers; > I would greatly appreciate it if anyone could let me have some scripts or > programs to plot UV-Vis spectra from G98-tddft results. > Thank you so much for your kind attention in advance. > > Best wishes, > > Tommy Ohyun Kwon, Ph.D > School of Chemistry and Biochemistry > Georgia Institute of Technology > Atlanta Georgia, 30332 > Email: ohyun.kwon _+_ chemistry.gatech.edu > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY _+_ ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST _+_ ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow _+_ nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0852. ---------------------------------------------------------------- From chemistry-request@ccl.net Wed Mar 2 10:19:35 2005 Received: from smtp005.mail.ukl.yahoo.com (smtp005.mail.ukl.yahoo.com [217.12.11.36]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j22FJVqg030521 for ; Wed, 2 Mar 2005 10:19:31 -0500 Received: from unknown (HELO yahoo.it) (efunit@193.205.194.2 with plain) by smtp005.mail.ukl.yahoo.com with SMTP; 2 Mar 2005 14:19:30 -0000 Message-ID: <4225CB70.8070606~at~yahoo.it> Date: Wed, 02 Mar 2005 15:19:28 +0100 From: Michele Lunelli User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.4.3) Gecko/20040924 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry~at~ccl.net Subject: Re: CCL:hindrotor option in g03 References: In-Reply-To: Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit 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 Victor M. Rayon Rico wrote: > Problem with the number of degrees of freedom > > Is it possible to overcome this problem somehow? > Try to remove some degree of freedom using the ModRedundant option of the Frequency keyword. Usually it works, although I don't know if it is completely correct. Regards, Michele Lunelli From chemistry-request@ccl.net Wed Mar 2 10:00:49 2005 Received: from fallback0.mail.ox.ac.uk (fallback0.mail.ox.ac.uk [129.67.1.175]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j22F0mqg029218 for ; Wed, 2 Mar 2005 10:00:48 -0500 Received: from tx1.mail.ox.ac.uk ([129.67.1.167]) by fallback0.mail.ox.ac.uk with esmtp (Exim 4.43) id 1D6Rwr-0007Ut-P2 for chemistry{at}ccl.net; Wed, 02 Mar 2005 11:23:25 +0000 Received: from scan1.mail.ox.ac.uk ([129.67.1.166] helo=localhost) by tx1.mail.ox.ac.uk with esmtp (Exim 4.42) id 1D6Rwm-00010J-56 for chemistry{at}ccl.net; Wed, 02 Mar 2005 11:23:20 +0000 Received: from rx1.mail.ox.ac.uk ([129.67.1.165]) by localhost (scan1.mail.ox.ac.uk [129.67.1.166]) (amavisd-new, port 25) with ESMTP id 03476-08 for ; Wed, 2 Mar 2005 11:23:20 +0000 (GMT) Received: from fennel.biop.ox.ac.uk ([163.1.16.174]) by rx1.mail.ox.ac.uk with smtp (Exim 4.42) id 1D6Rwm-000108-4I for chemistry{at}ccl.net; Wed, 02 Mar 2005 11:23:20 +0000 Received: by biop.ox.ac.uk (MX V4.2 AXP) with SITE; Wed, 02 Mar 2005 11:23:19 +0000 Received: from nutmeg.biop.ox.ac.uk by nutmeg.biop.ox.ac.uk (MX V4.2 AXP) with SMTP; Wed, 02 Mar 2005 11:23:18 +0000 Date: Wed, 2 Mar 2005 11:23:17 +0000 From: Phil Biggin To: chemistry{at}ccl.net CC: phil{at}biop.ox.ac.uk Subject: membranes and membrane proteins meeting 4-6th April Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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 Dear Colleagues, There is still time to register for the upcoming two-day conference organized on behalf of the Molecular Graphics and Modelling Society:- Membranes and Membrane Proteins April 4-6th 2005 St Catz College, Oxford http://indigo1.biop.ox.ac.uk/mgms2005/ Confirmed Speakers:- Stephen White (UC Irvine) Tony Watts (Oxford) Klaus Schulten (UIUC) Johan Aqvist (Uppsala) Tjerk Straatsma (Pacific Northwest National Laboratory) Paolo Carloni (SISSA, Trieste) Didier Rognan (CNRS UMR, Strasbourg) Bert de Groot (Max Planck Institute, Gvttingen) Tommy Liljefors (Danish University of Pharmaceutical Sciences) Velin Spassov (Accelrys) Frank Blaney (GSK) Frances Ashcroft (Oxford) Many thanks, Phil Biggin