From chemistry-request@ccl.net Fri Feb 13 04:22:10 2004 Received: from anubis.medic.chalmers.se (anubis.medic.chalmers.se [129.16.30.218]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1D9M83T005734 for ; Fri, 13 Feb 2004 04:22:09 -0500 Received: from fyserv1.fy.chalmers.se (fyserv1.fy.chalmers.se [129.16.110.66]) by anubis.medic.chalmers.se (Postfix) with ESMTP id 3BFA9558B; Fri, 13 Feb 2004 10:22:31 +0100 (MET) Received: from fy.chalmers.se (f2-pc31.fy.chalmers.se [129.16.110.231]) by fyserv1.fy.chalmers.se (8.8.8/8.8.8) with ESMTP id KAA00306; Fri, 13 Feb 2004 10:22:30 +0100 (MET) Message-ID: <402C9758.20400{at}fy.chalmers.se> Date: Fri, 13 Feb 2004 10:22:32 +0100 From: Patrik Johansson User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry{at}ccl.net Subject: Sensitivity vs hydrolysis Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 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 would like to know if anyone knows of a method to estimate the sensitivity to hydrolysis via computations (not by database comparisons). Preferrably with high accuracy/for small molecules/ions. I will summarise the results. sincerely /Patrik From chemistry-request@ccl.net Fri Feb 13 05:38:39 2004 Received: from mail.uvigo.es (mail.uvigo.es [193.146.32.91]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1DAcb3T007616 for ; Fri, 13 Feb 2004 05:38:38 -0500 Received: from mail.uvigo.es (localhost [127.0.0.1]) by mail.uvigo.es (8.12.11/8.12.1) with ESMTP id i1DAd0aF009498 for ; Fri, 13 Feb 2004 11:39:00 +0100 Received: from correo.uvigo.es (correo.uvigo.es [193.146.32.68]) by mail.uvigo.es (8.12.11/8.12.1) with ESMTP id i1DAcsYJ009464 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NOT) for ; Fri, 13 Feb 2004 11:38:59 +0100 Received: from correo (correo [193.146.32.68]) by correo.uvigo.es (8.12.11/8.12.5) with ESMTP id i1DAcn6T026269; Fri, 13 Feb 2004 11:38:49 +0100 Date: Fri, 13 Feb 2004 11:38:49 +0100 (CET) From: Carlos Silva Lopez X-X-Sender: To: Jesus Rodriguez-Otero cc: Subject: Re: CCL:problems with SCRF=PCM In-Reply-To: <6.0.1.1.1.20040212130903.01ba7ea8{at}pop.usc.es> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 X-Spam-Status: No, hits=0.0 required=7.0 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id i1DAcd3T007620 Hi! Even though I would like to help you I cannot before you provide us th information about which program you are using for these calculations (g98, g03, gamess....). Gessing you are using g98 (take into account that g03 input style has slightly changed for these kind of jobs) your calculation output just look fine. If you read the manual you will notice that if you do not set any solvent, all the parameters will default to those for water. Look up in your output file if g98 has read the dielectric constant you want regardless if it reads "water" in the solvent selection. Other than that, remember that changing the EPS value does not suffice to define a solvent, this is very arbitrary and unrigorous (if we can say the continuum methods are rigorous). Citing the gaussian manual again: "Be aware it is only one of many internal parameters used to define solvents. Thus, simply changing the value will not define a new solvent properly." You should also provide g98 with the density, radius and EPS at infinite frequency for the solvent in your modelization. Hope this helps Saudos dende as Rias Baixas!!! _-_-_-_-_-_-_-_-_-_-_-_- Carlos Silva Lspez Dept. Qummica Organica Universidade de Vigo Phone:(34) 986813721 -_-_-_-_-_-_-_-_-_-_-_-_ On Thu, 12 Feb 2004, Jesus Rodriguez-Otero wrote: > Dear CCLers, > > I have a problem with PCM. > I want to use ethylene glycol as solvent (dielectric=37.7) > In the keywords I put: scrf=(pcm,read) and at the end of the file EPS=37.7 > These are the manual instructions. > But in the output says: Solvent: WATER and the results are the water ones > Which is the problem?? > > Jesus Rodriguez-Otero > > > > -= 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 Fri Feb 13 09:03:52 2004 Received: from aegis.saintmarys.edu (aegis.saintmarys.edu [147.53.6.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1DE3p3T013127 for ; Fri, 13 Feb 2004 09:03:52 -0500 Received: from conversion-daemon.aegis.saintmarys.edu by aegis.saintmarys.edu (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) id <0HT100C0107WL3_at_aegis.saintmarys.edu> for chemistry_at_ccl.net; Fri, 13 Feb 2004 09:05:17 -0500 (EST) Received: from [147.53.80.81] (pbays-tmp.saintmarys.edu [147.53.80.81]) by aegis.saintmarys.edu (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HT100BXY0GSY7_at_aegis.saintmarys.edu> for chemistry_at_ccl.net; Fri, 13 Feb 2004 09:05:16 -0500 (EST) Date: Fri, 13 Feb 2004 09:02:53 -0500 From: Philip Bays Subject: Re: CCL:Playing Frequencies in PowerPoint? In-reply-to: To: CCL Message-id: <50F8CA91-5E2D-11D8-8CA0-0003937E291E_at_saintmarys.edu> MIME-version: 1.0 X-Mailer: Apple Mail (2.612) Content-type: text/plain; format=flowed; delsp=yes; charset=US-ASCII Content-transfer-encoding: 7BIT References: X-Spam-Status: No, hits=0.0 required=7.0 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 If you are using Spartan, you can simply export as a QT movie which can then be incorporated into PP. On Feb 12, 2004, at 6:09 PM, John Bushnell wrote: > I think the trick is to somehow make your animation into an animated > gif. Then you can just stick it into your presentation and it will > play > automatically. There are probably a variety of ways/programs to do > this. Alternatively, you can make a jpeg movie, though I'm told that > you then have to include the movie files along with the presentation. > > Sorry not to be more specific - John > > On Thu, 12 Feb 2004, Katie Doucet wrote: > >> >> I was wondering if anyone knows of a way (either a program or a >> simple trick) >> to play frequencies in a Microsoft PowerPoint presentation without >> having to >> close out of the presentation. >> >> Thanks >> -K.Doucet >> >> >> >> >> >> >> >> >> >> > > > -= 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ > > > > > > J. Philip Bays Department of Chemistry and Physics Saint Mary's College Notre Dame IN 46556 pbays_at_saintmarys.edu From chemistry-request@ccl.net Fri Feb 13 04:37:03 2004 Received: from ds20.mpi-muelheim.mpg.de (ds20e.mpi-muelheim.mpg.de [192.108.70.44]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1D9b13T006268 for ; Fri, 13 Feb 2004 04:37:02 -0500 Received: from [172.17.5.20] (mcsenn.mpi-muelheim.mpg.de [172.17.5.20]) by ds20.mpi-muelheim.mpg.de (8.12.10/8.12.8) with ESMTP id i1D9ap8j354457; Fri, 13 Feb 2004 10:36:51 +0100 (MET) In-Reply-To: <1076601198.402ba16e86560_at_webmail.mta.ca> References: <1076601198.402ba16e86560_at_webmail.mta.ca> Mime-Version: 1.0 (Apple Message framework v612) Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Message-Id: <427F4A40-5E08-11D8-AF72-000A95DBD3F8_at_mpi-muelheim.mpg.de> Cc: CCL From: Hans Martin Senn Subject: Re: CCL:Playing Frequencies in PowerPoint? Date: Fri, 13 Feb 2004 10:37:37 +0100 To: Katie Doucet X-Mailer: Apple Mail (2.612) X-Spam-Status: No, hits=0.0 required=7.0 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i1D9b33T006272 On 12 Feb 2004, at 16:53, Katie Doucet wrote: > I was wondering if anyone knows of a way (either a program or a simple > trick) > to play frequencies in a Microsoft PowerPoint presentation without > having to > close out of the presentation. If you have a way to produce a movie (in any format PowerPoint understands; animated gif, avi, mpeg, possibly QuickTime) from a series of coordinates, take a look at Jmol (http://jmol.sf.net). It allows you to save the animation of a selected vibrational mode as a multiple-xyz file. (The option to save it directly as a movie is not enabled yet.) Regards Hans Martin ........................................................................ . Dr. Hans Martin Senn Max-Planck-Institut f|r Kohlenforschung Kaiser-Wilhelm-Platz 1 Phone +49 (0)208 306 2163 D-45470 M|lheim an der Ruhr Fax +49 (0)208 306 2996 Germany E-mail senn_at_mpi-muelheim.mpg.de From chemistry-request@ccl.net Fri Feb 13 08:23:52 2004 Received: from a7-smtp.ensiacet.fr (a7-smtp.ensiacet.fr [195.221.206.244]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1DDNp3T012015 for ; Fri, 13 Feb 2004 08:23:51 -0500 Received: from svra7si2.ensiacet.fr (svra7si2.ensiacet.fr [195.221.206.202]) by a7-smtp.ensiacet.fr (8.12.10/8.12.10) with ESMTP id i1DDOEKT023924 for ; Fri, 13 Feb 2004 14:24:14 +0100 Received: from svra7si2.ensiacet.fr (localhost [127.0.0.1]) by svra7si2.ensiacet.fr (Postfix) with SMTP id DA15BA80B for ; Fri, 13 Feb 2004 14:10:57 +0100 (CET) Received: from 172.23.203.49 (SquirrelMail authenticated user thanhthuat.trinh) by svra7si2.ensiacet.fr with HTTP; Fri, 13 Feb 2004 14:10:57 +0100 (CET) Message-ID: <2012.172.23.203.49.1076677857.squirrel_at_svra7si2.ensiacet.fr> In-Reply-To: <1959.172.23.203.49.1076677516.squirrel_at_svra7si2.ensiacet.fr> References: <1959.172.23.203.49.1076677516.squirrel_at_svra7si2.ensiacet.fr> Date: Fri, 13 Feb 2004 14:10:57 +0100 (CET) Subject: how batch file of gaussia 03 in redhat linux 9.0 From: ThanhThuat.Trinh_at_ensiacet.fr To: chemistry_at_ccl.net User-Agent: SquirrelMail/1.4.1 MIME-Version: 1.0 Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Priority: 3 Importance: Normal X-Scanned-By: MIMEDefang 2.39 X-Spam-Status: No, hits=1.1 required=7.0 tests=NO_REAL_NAME,PRIORITY_NO_NAME autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net > hi all, > > Does anyone know to create a script in Redhat Linu9.0 (hardware: PC > pentium 4) to run many job of Gaussian 03. Can not use subg03 because > Redhat 9.0 does not support qsub ! > > Thanks so much ! > PS. Please reply me by email trinhthanh.thuat_at_ensiacet.fr From chemistry-request@ccl.net Fri Feb 13 18:47:10 2004 Received: from web10504.mail.yahoo.com (web10504.mail.yahoo.com [216.136.130.154]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i1DNl83T028411 for ; Fri, 13 Feb 2004 18:47:09 -0500 Message-ID: <20040213234733.68517.qmail*at*web10504.mail.yahoo.com> Received: from [148.221.60.35] by web10504.mail.yahoo.com via HTTP; Fri, 13 Feb 2004 15:47:33 PST Date: Fri, 13 Feb 2004 15:47:33 -0800 (PST) From: Victor Manuel "Rosas-Garcma" Subject: Re: CCL:Playing Frequencies in PowerPoint? To: Katie Doucet Cc: CCL In-Reply-To: <427F4A40-5E08-11D8-AF72-000A95DBD3F8*at*mpi-muelheim.mpg.de> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=5.2 required=7.0 tests=FROM_ENDS_IN_NUMS, MAILTO_TO_SPAM_ADDR,RCVD_IN_DYNABLOCK,RCVD_IN_NJABL, RCVD_IN_NJABL_DIALUP,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: ***** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net You might then be interested in my page "Jmol to mpeg: a tutorial" http://www.geocities.com/quimico69/povray/Jmol_to_mpeg_tutorial.html I have done this under linux and Windows+cygwin+netpbm, although there are better utilities for MPEG creation under Windows. Look for the FAQ in the Internet Raytracing Competition page (www.irtc.org) for details of other MPEG creation programs for Windows. Greetings Victor --- Hans Martin Senn wrote: > On 12 Feb 2004, at 16:53, Katie Doucet wrote: > > I was wondering if anyone knows of a way (either a program or a simple > > trick) > > to play frequencies in a Microsoft PowerPoint presentation without > > having to > > close out of the presentation. > > If you have a way to produce a movie (in any format PowerPoint > understands; animated gif, avi, mpeg, possibly QuickTime) from a series > of coordinates, take a look at Jmol (http://jmol.sf.net). It allows you > to save the animation of a selected vibrational mode as a multiple-xyz > file. (The option to save it directly as a movie is not enabled yet.) > > Regards > > Hans Martin > > >........................................................................ ===== Victor M. Rosas Garcma Theoretical Chemistry Apprentice e-mail: quimico69*at*yahoo.com __________________________________ Do you Yahoo!? Yahoo! Finance: Get your refund fast by filing online. http://taxes.yahoo.com/filing.html From chemistry-request@ccl.net Fri Feb 13 14:13:30 2004 Received: from ARLABBH01.ds.arl.army.mil (arlabbh01.ds.arl.army.mil [192.12.65.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1DJDS3T022279 for ; Fri, 13 Feb 2004 14:13:29 -0500 Received: from ARLABML01.ds.arl.army.mil ([128.63.57.73]) by ARLABBH01.ds.arl.army.mil with Microsoft SMTPSVC(5.0.2195.5329); Fri, 13 Feb 2004 14:13:39 -0500 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Subject: CCL:Charge Computation During Scan X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 Date: Fri, 13 Feb 2004 14:13:38 -0500 Message-ID: <3DEB727CED850444BC67A65ECB26796A8726B0*at*ARLABML01.DS.ARL.ARMY.MIL> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: CCL:Charge Computation During Scan Thread-Index: AcPyZXwjEG+ZAnTaSbma2B1A9I5trA== From: "Zottola, Mark (Cont,ARL/CISD)" To: X-OriginalArrivalTime: 13 Feb 2004 19:13:39.0606 (UTC) FILETIME=[7CCEEB60:01C3F265] X-Spam-Status: No, hits=0.0 required=7.0 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i1DJDU3T022283 I am trying to do a relaxed PES scan in G03. I would like to get atomic (CHELPG) charges for the optimized structures in the scan. THe default for G03 is to simply optimize the perturbed structure and NOT calculate charges. I can imagine a hammer and tongs method for getting the charges I want, but does anyone know of a seamless way of getting G03 to compute charges during a PES scan? Thanks! Mark