From chemistry-request@ccl.net Wed Jul 14 15:58:36 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 i6EKwZpT014493 for ; Wed, 14 Jul 2004 15:58:35 -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 i6EL4hnK015332 for ; Wed, 14 Jul 2004 16:04:43 -0500 (EST) Received: from laptop.ccl.net (laptop.ccl.net [129.74.52.62]) by webmail.nd.edu (IMP) with HTTP for ; Wed, 14 Jul 2004 16:04:43 -0500 Message-ID: <1089839083.40f59feb5cd64/at/webmail.nd.edu> Date: Wed, 14 Jul 2004 16:04:43 -0500 From: Jan K Labanowski To: chemistry/at/ccl.net Subject: Gaussian output treatment! MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="-MOQ1089839082aa72b28273e8438215110e7e252759f0" User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 129.74.52.62 X-ND-MTA-Date: Wed, 14 Jul 2004 16:04:44 -0500 (EST) X-ND-Virus-Scan: engine v4.3.20; dat v4376 X-Spam-Status: No, hits=4.5 required=7.5 tests=HTML_20_30, HTML_FONTCOLOR_UNKNOWN,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. ---MOQ1089839082aa72b28273e8438215110e7e252759f0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit ----- 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 ----- ---MOQ1089839082aa72b28273e8438215110e7e252759f0 Content-Type: text/html; name="unnamed" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="unnamed" PERJVj5NeSBncmVldGluZ3MgZmlyc3QsPC9ESVY+DQo8RElWPiZuYnNwOzwvRElWPg0KPERJVj4m bmJzcDs8L0RJVj4NCjxESVY+Jm5ic3A7PC9ESVY+DQo8RElWPiZuYnNwOyZuYnNwOyZuYnNwOyZu YnNwOyAmbmJzcDtJIGFtIGEgbmV3IHVzZXIgb2YgR2F1c3NpYW4gcHJvZ3JhbS4gSSB3YXMgbmF2 aWdhdGluZyB3aGVuIEkgc2F3IHlvdXIgc2l0ZSBzb21ldGhpbmcgdmVyeSBpbnRlcmVzdGluZyBm b3IgZnJvbSB5b3VyIHNpdGUuIEluIGZhY3QsIEkgd2FzIGxvb2tpbmcgZm9yIGEgaGVscCB3aXRo IEd1YXNzaWFuIDk4IGNhbGN1bGF0aW9uLCBidXQgaGF2ZW5gdCBiZWVuIGFibGUgdG8gYXNrIG15 IHF1ZXN0aW9ucyB0byB0aGUgVXNlcnMuIFRoZSBmb2xsb3dpbmcgd2FzIG15IHF1ZXN0aW9uOjwv RElWPg0KPERJVj4mbmJzcDs8L0RJVj4NCjxESVY+Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5ic3A7Jm5i c3A7IEZyb20gYSZuYnNwOyBTaW5nbGUgUG9pbnQgY2FsY3VsYXRpb24gb3IgbGV0YHMgc2F5IGFu IHN0cnVjdHVyYWwgb3B0aW1pemF0aW9uIG91dCBmaWxlLCBob3cgY2FuIEkgZXh0cmFjdCBvciBj YWxjdWxhdGUmbmJzcDt0aGUgUGVyY2VudCBDb21wb3NpdGlvbnMgKCUgYXRvbWljIGNvbnRyaWJ1 dGlvbikgb2YgTW9sZWN1bGFyIG9yYml0YWxzIChlLmcgZm9yIHRoZSBIT01PIGFuZCBMVU1PKT8g Q2FuJm5ic3A7YW55IG9uZSBzdWdnZXN0cyZuYnNwOyBhbm90aGVyIHdheSB0byBzb2x2ZSB0aGlz IHByb2JsZW0/PC9ESVY+DQo8RElWPiZuYnNwOzwvRElWPg0KPERJVj4mbmJzcDsmbmJzcDsmbmJz cDsmbmJzcDsgVGhhbmtzIGFsb3QgZm9yIHlvdXIgY29taW5nIGhlbHAuPC9ESVY+PHA+DQoJCTxo ciBzaXplPTE+DQpDculleiBncmF0dWl0ZW1lbnQgdm90cmUgWWFob28hIE1haWwgYXZlYyA8Zm9u dCBjb2xvcj0icmVkIj48Yj4xMDAgTW8gZGUgc3RvY2thZ2UgITwvYj48L2ZvbnQ+DQo8YnI+PGEg aHJlZj0iaHR0cDovL2ZyLnJkLnlhaG9vLmNvbS9tYWlsL3RhZ2xpbmVzLypodHRwOi8vZnIucmQu eWFob28uY29tL2V2dD0yNTkxNy8qaHR0cDovL2ZyLnJkLnlhaG9vLmNvbS9tYWlsL21haWxfdGFn bGluZXNfMTAwL2RlZmF1bHQvKmh0dHA6Ly9mci5iZW5lZml0cy55YWhvby5jb20vIj5DculleiB2 b3RyZSBZYWhvbyEgTWFpbDwvYT4NCjxicj48YnI+DQpEaWFsb2d1ZXogZW4gZGlyZWN0IGF2ZWMg dm9zIGFtaXMgZ3LiY2Ug4CA8YSBocmVmPSJodHRwOi8vZnIucmQueWFob28uY29tL21haWwvdGFn bGluZXMvKmh0dHA6Ly9mci5yZC55YWhvby5jb20vbWVzc2VuZ2VyL21haWxfdGFnbGluZXMvZGVm YXVsdC8qaHR0cDovL2ZyLm1lc3Nlbmdlci55YWhvby5jb20vIj5ZYWhvbyEgTWVzc2VuZ2VyICE8 L2E+ ---MOQ1089839082aa72b28273e8438215110e7e252759f0--