CCL:G: Do Calculation without nitrogen lone pair

 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