From chemistry-request@ccl.net Sat Jul 17 02:33:51 2004 Received: from mproxy.gmail.com (rproxy.gmail.com [64.233.170.195]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i6H7XokR008167 for ; Sat, 17 Jul 2004 02:33:50 -0500 Received: by mproxy.gmail.com with SMTP id d15so601717rng for ; Sat, 17 Jul 2004 00:40:03 -0700 (PDT) Received: by 10.38.206.36 with SMTP id d36mr172412rng; Sat, 17 Jul 2004 00:40:03 -0700 (PDT) Message-ID: <14296a4f040717004014c984ab:at:mail.gmail.com> Date: Sat, 17 Jul 2004 13:10:03 +0530 From: Manish Agarwal To: chemistry:at:ccl.net Subject: CCL: Structure Factor Calculation from g(r) In-Reply-To: <200407170438.i6H4cETr000436:at:server.ccl.net> Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit References: <200407170438.i6H4cETr000436:at:server.ccl.net> 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, World! Statement: How can I calculate the static structure factor S(k) from the data of pair correlation function? Ref: Melting rules, Hansen And Verlet Freezing criterion: The value of the first peak of the static structure factor S(k) is 2.85 on the freezing line Topics of my Interest: Melting and Freezing Rules: morse potential, Lennard Jones potentials, etc. My current level: Pursuing a Masters course in Chemistry, Major Project: Melting Rules Warm Regards, Manish Agarwal From chemistry-request@ccl.net Sat Jul 17 02:29:06 2004 Received: from osgood.cc.nd.edu (osgood.cc.nd.edu [129.74.250.227]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6H7T5kR007978 for ; Sat, 17 Jul 2004 02:29:05 -0500 Received: from localhost (localhost [127.0.0.1]) by osgood.cc.nd.edu (Switch-3.1.6a/Switch-3.1.0) with ESMTP id i6H7ZN63012051 for ; Sat, 17 Jul 2004 02:35:23 -0500 (EST) Received: from piwnica.com (piwnica.com [66.93.212.2]) by webmail.nd.edu (IMP) with HTTP for ; Sat, 17 Jul 2004 02:35:23 -0500 Message-ID: <1090049723.40f8d6bbbc058$at$webmail.nd.edu> Date: Sat, 17 Jul 2004 02:35:23 -0500 From: Jan K Labanowski To: chemistry$at$ccl.net Subject: Fwd: GaussSum 0.8 installation and use! MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="-MOQ1090049723453ce4c12bd890db6f974919bf4304f2" User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 66.93.212.2 X-ND-MTA-Date: Sat, 17 Jul 2004 02:35:24 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4377 X-Spam-Status: No, hits=5.6 required=7.5 tests=HTML_20_30,HTML_FONTCOLOR_BLUE, HTML_FONTCOLOR_UNKNOWN,HTML_FONTCOLOR_UNSAFE,HTML_MESSAGE, MK_BAD_HTML_04,MK_YAHOO_REDIR_01,WLS_URI_OPT_150 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This message is in MIME format. ---MOQ1090049723453ce4c12bd890db6f974919bf4304f2 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit ----- Forwarded message from Godefroid Gahungu ----- Date: Sat, 17 Jul 2004 05:29:27 +0200 (CEST) From: Godefroid Gahungu Reply-To: ggahungu$at$yahoo.fr Subject: GaussSum 0.8 installation and use! To: jlabanow$at$nd.edu Thanks to all of those who have provided me some way of solving my problem about extracting Atomic contribution to the MO of molecule from a Guassian output file. Those are Reinaldo Pis Diez, S.I.Gorelsky and Noel O'Boyle. Trying GaussSum0.8, after the installation of Gnuplot 3.73, Python 2.3,I downloaded the GaussSum Python scripts in Windows. Wgnupl32 was also positively tested as indicated. When I began to work with the program, everything seemed to be OK at the beginning, and I thought that it was going to continue like this. But when I tryed to generate a IR spectrum, I dint`t get the expected result Here is the Error message I`ve got: "C:\Program Files\GaussSum\GaussSum-0.8\gauss0.tmp" no such file or directory . The same problem was encountered when following the SCF convergence/geometry optimization progress. Would some one like to help me again to solve this problem? Thanks again for your coming help. --------------------------------- Criez gratuitement votre Yahoo! Mail avec 100 Mo de stockage ! Criez votre Yahoo! Mail Dialoguez en direct avec vos amis grbce ` Yahoo! Messenger ! ----- End forwarded message ----- ---MOQ1090049723453ce4c12bd890db6f974919bf4304f2 Content-Type: text/html; name="unnamed" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="unnamed" PERJVj4NCjxESVY+Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7IFRoYW5rcyB0 byBhbGwgb2YgdGhvc2Ugd2hvIGhhdmUgcHJvdmlkZWQgbWUgc29tZSB3YXkgb2Ygc29sdmluZyBt eSBwcm9ibGVtIGFib3V0IGV4dHJhY3RpbmcgQXRvbWljIGNvbnRyaWJ1dGlvbiB0byB0aGUgTU8g b2YgbW9sZWN1bGUgZnJvbSBhIEd1YXNzaWFuIG91dHB1dCBmaWxlLiBUaG9zZSBhcmUgPFNUUk9O Rz5SZWluYWxkbyBQaXMgRGlleiwgUy5JLkdvcmVsc2t5IDwvU1RST05HPmFuZDxTVFJPTkc+IE5v ZWwgTydCb3lsZS4gPC9TVFJPTkc+PC9ESVY+DQo8RElWPiZuYnNwOyZuYnNwOyZuYnNwOyZuYnNw OyZuYnNwOyZuYnNwOyBUcnlpbmcgPFNUUk9ORz5HYXVzc1N1bTAuODwvU1RST05HPiwgYWZ0ZXIg dGhlIGluc3RhbGxhdGlvbiBvZiA8U1RST05HPkdudXBsb3QgMy43MywgUHl0aG9uIDIuMzwvU1RS T05HPixJIGRvd25sb2FkZWQgdGhlIDxTVFJPTkc+R2F1c3NTdW0gUHl0aG9uIHNjcmlwdHM8L1NU Uk9ORz4gaW4gV2luZG93cy4gPFNUUk9ORz5XZ251cGwzMiA8L1NUUk9ORz53YXMgYWxzbyBwb3Np dGl2ZWx5IHRlc3RlZCBhcyBpbmRpY2F0ZWQuIDwvRElWPg0KPERJVj4mbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsmbmJzcDsmbmJzcDsgV2hlbiBJIGJlZ2FuIHRvIHdvcmsgd2l0aCB0aGUgcHJvZ3Jh bSwgZXZlcnl0aGluZyBzZWVtZWQgdG8gYmUgT0sgYXQgdGhlIGJlZ2lubmluZywgYW5kIEkgdGhv dWdodCB0aGF0IGl0IHdhcyBnb2luZyB0byBjb250aW51ZSBsaWtlIHRoaXMuPC9ESVY+DQo8RElW PkJ1dCB3aGVuIEkgdHJ5ZWQgdG8gZ2VuZXJhdGUgYSZuYnNwO0lSIHNwZWN0cnVtLCBJJm5ic3A7 ZGludGB0IGdldCB0aGUgZXhwZWN0ZWQgcmVzdWx0IEhlcmUgaXMgdGhlIEVycm9yIG1lc3NhZ2Ug SWB2ZSBnb3Q6IDwvRElWPg0KPERJVj4iPEZPTlQgY29sb3I9IzAwMDA3Zj48RU0+QzpcUHJvZ3Jh bSBGaWxlc1xHYXVzc1N1bVxHYXVzc1N1bS0wLjhcZ2F1c3MwLnRtcCIgbm8gc3VjaCBmaWxlIG9y IDwvRU0+PC9GT05UPjxGT05UIGNvbG9yPSMwMDAwN2Y+PEVNPmRpcmVjdG9yeSAuPC9FTT4gPC9G T05UPjwvRElWPg0KPERJVj5UaGUgc2FtZSBwcm9ibGVtIHdhcyBlbmNvdW50ZXJlZCB3aGVuIGZv bGxvd2luZyB0aGUgPFNUUk9ORz5TQ0YgY29udmVyZ2VuY2UvZ2VvbWV0cnkgb3B0aW1pemF0aW9u PC9TVFJPTkc+IDxTVFJPTkc+cHJvZ3Jlc3MuIDwvU1RST05HPldvdWxkIHNvbWUgb25lIGxpa2Ug dG8gaGVscCBtZSBhZ2FpbiB0byBzb2x2ZSB0aGlzIHByb2JsZW0/PC9ESVY+DQo8RElWPiZuYnNw OzwvRElWPg0KPERJVj5UaGFua3MgYWdhaW4gZm9yIHlvdXIgY29taW5nIGhlbHAuPC9ESVY+DQo8 RElWPiZuYnNwOzwvRElWPjwvRElWPjxwPg0KCQk8aHIgc2l6ZT0xPg0KQ3LpZXogZ3JhdHVpdGVt ZW50IHZvdHJlIFlhaG9vISBNYWlsIGF2ZWMgPGZvbnQgY29sb3I9InJlZCI+PGI+MTAwIE1vIGRl IHN0b2NrYWdlICE8L2I+PC9mb250Pg0KPGJyPjxhIGhyZWY9Imh0dHA6Ly9mci5yZC55YWhvby5j b20vbWFpbC90YWdsaW5lcy8qaHR0cDovL2ZyLnJkLnlhaG9vLmNvbS9ldnQ9MjU5MTcvKmh0dHA6 Ly9mci5yZC55YWhvby5jb20vbWFpbC9tYWlsX3RhZ2xpbmVzXzEwMC9kZWZhdWx0LypodHRwOi8v ZnIuYmVuZWZpdHMueWFob28uY29tLyI+Q3LpZXogdm90cmUgWWFob28hIE1haWw8L2E+DQo8YnI+ PGJyPg0KRGlhbG9ndWV6IGVuIGRpcmVjdCBhdmVjIHZvcyBhbWlzIGdy4mNlIOAgPGEgaHJlZj0i aHR0cDovL2ZyLnJkLnlhaG9vLmNvbS9tYWlsL3RhZ2xpbmVzLypodHRwOi8vZnIucmQueWFob28u Y29tL21lc3Nlbmdlci9tYWlsX3RhZ2xpbmVzL2RlZmF1bHQvKmh0dHA6Ly9mci5tZXNzZW5nZXIu eWFob28uY29tLyI+WWFob28hIE1lc3NlbmdlciAhPC9hPg== ---MOQ1090049723453ce4c12bd890db6f974919bf4304f2-- From chemistry-request@ccl.net Sat Jul 17 02:33:14 2004 Received: from osgood.cc.nd.edu (osgood.cc.nd.edu [129.74.250.227]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6H7XEkR008124 for ; Sat, 17 Jul 2004 02:33:14 -0500 Received: from localhost (localhost [127.0.0.1]) by osgood.cc.nd.edu (Switch-3.1.6a/Switch-3.1.0) with ESMTP id i6H7dWjd013091 for ; Sat, 17 Jul 2004 02:39:33 -0500 (EST) Received: from piwnica.com (piwnica.com [66.93.212.2]) by webmail.nd.edu (IMP) with HTTP for ; Sat, 17 Jul 2004 02:39:32 -0500 Message-ID: <1090049972.40f8d7b4e5890$at$webmail.nd.edu> Date: Sat, 17 Jul 2004 02:39:32 -0500 From: Jan K Labanowski To: chemistry$at$ccl.net Subject: CCL might be unattended for a week MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 66.93.212.2 X-ND-MTA-Date: Sat, 17 Jul 2004 02:39:33 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4377 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 Friends, I am taking off to Smokies for a week... I asked for help in processing CCL messages, but people are either busy or doing the same stuff I am planning to do: hike... Sorry... If I do not find a plug to connect my laptop to the Internet, you will have to wait... Jan -- Jan K. Labanowski, Ph.D. Tel. (574) 631-4565 Science Computing Facility FAX (574) 631-9293 University of Notre Dame 225 Nieuwland Science Hall Notre Dame, IN 46556-5670 From chemistry-request@ccl.net Sat Jul 17 08:49:18 2004 Received: from glaurung.gpcc.itd.umich.edu (glaurung.gpcc.itd.umich.edu [141.211.2.181]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6HDnHEc018899 for ; Sat, 17 Jul 2004 08:49:17 -0500 Received: from asteroids.gpcc.itd.umich.edu (asteroids.gpcc.itd.umich.edu [141.211.2.218]) by glaurung.gpcc.itd.umich.edu (8.9.3p2/4.3-mailhub) with ESMTP id JAA07443 for ; Sat, 17 Jul 2004 09:55:37 -0400 (EDT) Received: from localhost (jyudenfr@localhost) by asteroids.gpcc.itd.umich.edu (8.9.3p2/5.1-client) with ESMTP id JAA20078 for ; Sat, 17 Jul 2004 09:55:37 -0400 (EDT) Precedence: first-class Date: Sat, 17 Jul 2004 09:55:37 -0400 (EDT) From: Joslyn Y Kravitz X-X-Sender: jyudenfr^at^asteroids.gpcc.itd.umich.edu To: chemistry^at^ccl.net Subject: Re: CCL:Gaussian output treatment, answer In-Reply-To: <40F7EDB9.3020007^at^trentu.cA> Message-ID: References: <1089839083.40f59feb5cd64^at^webmail.nd.edu> <40F7EDB9.3020007^at^trentu.cA> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=2.2 required=7.5 tests=MK_YAHOO_REDIR_01, WLS_URI_OPT_150 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 use POP=FULL in the route line, all of the molecular orbitals, with their occupation state (occupied or virtual), eigenvalue, and a list of atomic orbitals and their coefficients, will be in the output. Joslyn Kravitz On Fri, 16 Jul 2004, Errol Lewars wrote: > 2004 July 16 > > re contributions to MOs: > I suspect the kind of information you want will come from an NBO > analysis. Look in the Gaussian manual, and consult the literature > references given there; also, a detailed manual devoted to NBO analysis > can be bought from Gaussian Inc. > > EL > === > > > > Jan K Labanowski wrote: > > >----- Forwarded message from Godefroid Gahungu ----- > > Date: Wed, 14 Jul 2004 07:51:45 +0200 (CEST) > > From: Godefroid Gahungu > >Reply-To: ggahungu^at^yahoo.fr > > Subject: Gaussian output treatment! > > To: jlabanow^at^nd.edu > > > >My greetings first, > > > > > > > > I am a new user of Gaussian program. I was navigating when I saw your site something > >very interesting for from your site. In fact, I was looking for a help with Guassian 98 > >calculation, but haven`t been able to ask my questions to the Users. The following was my > >question: > > > > From a Single Point calculation or let`s say an structural optimization out file, > >how can I extract or calculate the Percent Compositions (% atomic contribution) of > >Molecular orbitals (e.g for the HOMO and LUMO)? Can any one suggests another way to > >solve this problem? > > > > Thanks alot for your coming help. > > > > > >--------------------------------- > >Criez gratuitement votre Yahoo! Mail avec 100 Mo de stockage ! > >Criez votre Yahoo! Mail > > > >Dialoguez en direct avec vos amis grbce ` Yahoo! Messenger ! > >----- End forwarded message ----- > > > > > > > > > > > > ------------------------------------------------------------------------ > > > > My greetings first, > > > > > > > > I am a new user of Gaussian program. I was navigating when I saw > > your site something very interesting for from your site. In fact, I > > was looking for a help with Guassian 98 calculation, but haven`t been > > able to ask my questions to the Users. The following was my question: > > > > From a Single Point calculation or let`s say an structural > > optimization out file, how can I extract or calculate the Percent > > Compositions (% atomic contribution) of Molecular orbitals (e.g for > > the HOMO and LUMO)? Can any one suggests another way to solve this > > problem? > > > > Thanks alot for your coming help. > > > > ------------------------------------------------------------------------ > > Criez gratuitement votre Yahoo! Mail avec *100 Mo de stockage !* > > Criez votre Yahoo! Mail > > > > > > > > Dialoguez en direct avec vos amis grbce ` Yahoo! Messenger ! > > > > > > > -= 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 Sat Jul 17 10:25:48 2004 Received: from mxv2.wvu.edu (mxv2.wvu.edu [157.182.140.123]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6HFPldG021794 for ; Sat, 17 Jul 2004 10:25:47 -0500 Received: from GWIA.HSC.WVU.EDU (gateway.hsc.wvu.edu [157.182.102.90]) by mxv2.wvu.edu (8.12.10/8.12.10) with ESMTP id i6HFW7UZ006124 for ; Sat, 17 Jul 2004 11:32:07 -0400 (EDT) (envelope-from pgannett{at}hsc.wvu.edu) Received: from HSC-DOM5-MTA by GWIA.HSC.WVU.EDU with Novell_GroupWise; Sat, 17 Jul 2004 11:32:59 -0400 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.2 Beta Date: Sat, 17 Jul 2004 11:32:48 -0400 From: "Peter Gannett" To: , Subject: Re: CCL:Question about binding energy and deprotonation energy Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Disposition: inline X-Spam-Status: No, hits=1.0 required=7.5 tests=ALUSSINAN_5 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Qiang: Seems to me that you can't say since you don't state the relative energies of B and BH. But then thermo was never my strong point. Pete Gannett >>> Qiang Lu 7/16/2004 4:11:17 PM >>> Hi CCLERs, Think about the following two reaction: A + B-H = AB-H A + B = AB The total energy of AB-H is lower than AB, but the binding energy between A and B of AB is higher than that of AB-H. Then which state is prefer between AB-H and AB? In another words, is it prefer a deprotonated state of AB-H or not in the nature? -- Best regards, Qiang Lu mailto:qiangl{at}uci.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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+