From owner-chemistry@ccl.net Sun Apr 17 08:24:00 2011 From: "Sten Nilsson Lill stenil**chalmers.se" To: CCL Subject: CCL:G: Do Calculation without nitrogen lone pair Message-Id: <-44397-110417082135-16849-TgiT94VD3CdeBrarOhPGYw..server.ccl.net> X-Original-From: Sten Nilsson Lill Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="Windows-1252" Date: Sun, 17 Apr 2011 14:21:25 +0200 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenil:chalmers.se] Dear Henry, we did a similar investigation by removing the interaction from the nitrogen lone pair by using the "DEL" option within NBO. You can even re-optimize the structure using this approach and see the effect on the structure. This is the reference to our paper, please also look at ref. 50 therein which gives additional references: Sten O. Nilsson Lill, Guntram Rauhut, Ernst Anders Chemistry - A European Journal, Volume 9, Issue 13, pages 3143–3153, 2003 http://onlinelibrary.wiley.com/doi/10.1002/chem.200304878/abstract One thing that you need to check is if the implemented version of nbo in g03 (i believe it's NBO 3.1) works with the "DEL" option, otherwise you need to update to the more recent NBO 5. Hope this helps, /Sten Ph.D. Sten Nilsson Lill Dep. of Chemistry University of Gothenburg SE-412 96 Gothenburg, Sweden e-mail: stenil---chem.gu.se Phone: +46-31 786 9103 Fax: +46-31-772 3840 ________________________________________ > From: owner-chemistry+stenil==chem.gu.se---ccl.net [owner-chemistry+stenil==chem.gu.se---ccl.net] On Behalf Of Henry Martinez hmartine~~gmail.com [owner-chemistry---ccl.net] Sent: Saturday, April 16, 2011 5:33 PM To: Nilsson Lill, Sten Subject: CCL:G: Do Calculation without nitrogen lone pair Sent to CCL by: "Henry Martinez" [hmartine=gmail.com] Hi everyone, I do have access to Gaussian 03, and I would like to know if there is any way to perform a calculation "telling" the calculation to not "use" the nitrogen lone pair during the optimization. I want to do this in order to compare the ground state of a molecule, with and without the nitrogen Lone pair. Thanks a lot for the help.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt