From chemistry-request /at\www.ccl.net Wed Mar 17 17:35:28 1999 Received: from swan2.uspnet.usp.br (swan2.uspnet.usp.br [143.107.253.69]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA07634 Wed, 17 Mar 1999 17:35:25 -0500 (EST) Received: from ligquim ([143.107.194.89]) by swan2.uspnet.usp.br (8.9.1a/8.9.1) with SMTP id TAA06026 for ; Wed, 17 Mar 1999 19:32:09 -0300 (EST) Message-ID: <000e01be70c6$5b22dec0$0100005a;at;ligquim.ffclrp.usp.br> From: "Sergio Emanuel Galembeck" To: "CCL mail list" Subject: NBO: $CHOOSE and $DEL Date: Wed, 17 Mar 1999 19:34:43 -0300 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Content-Transfer-Encoding: 7bit Dear netters, In NBO 3..0 I generate a particular Lewis structure of an conjugated molecule, using $CHOOSE command, but I am not able to calculate the energy of deletion of some excited orbitals of this structure with $DEL. Is it possible? Thank you in advance, Sergio PS: I posted this question a week ago, with no answer...