From owner-chemistry@ccl.net Mon Nov 16 08:07:01 2009 From: "Nuno A. G. Bandeira nuno.bandeira~!~ist.utl.pt" To: CCL Subject: CCL:G: Calculation of CMO-NICS Message-Id: <-40693-091116080519-4133-if+RSbH7qB7SYBxlZB+1eQ*|*server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Mon, 16 Nov 2009 14:03:33 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira _ ist.utl.pt] Em 16-11-2009 9:58, Truong Tai truong.batai[#]chem.kuleuven.be escreveu: > Sent to CCL by: "Truong Tai" [truong.batai(-)chem.kuleuven.be] > Dear CCL > > I am trying to calculate the CMO-NICS by using NBO progarmme. However, I do not know how to put a ghost atom in center position of my compound. When I put a ghost atom in my compound, NBO analysis can not be performed. There is a error in output file that NBO can not analyze because cannot determine AOs of ghost atom. > > Could you tell me how to fix this problem? > I have successfully used a combination of G98+NBO 5 in order to run it successfully with Gaussian a few years ago. I assume you could do it with G03/NBO5.G but I'm not sure. The essential commands are as follows: Specify these cards in the route section : Pop=(Full,NBORead) NMR IOP(10/46=1) (keep in mind that some IOP cards have changed since the G03 release) Signal your ring centre in the coordinates section like this: ... Cl -1.543657796 -1.377469902 -2.513209793 Cl -1.546420990 -1.382708299 2.511894719 Bq 0.0 0.0 0.0 After the basis sets/pseudopotential data, if any, you need to write this $NBO CMO NCS=0.001 $END Hope this will help you. -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno.html --