From owner-chemistry@ccl.net Mon Nov 16 12:51:00 2009 From: "Nuno A. G. Bandeira nuno.bandeira**ist.utl.pt" To: CCL Subject: CCL:G: Calculation of CMO-NICS Message-Id: <-40695-091116124930-14349-giQin7GEz65XNRzxVM89Pg~~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 18:48:40 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira^ist.utl.pt] Dear Truong, Like I said what works is the G98/NBO5.0 combination. I've never computed CMO-NICS values with G03 but you can however obtain NICS dissected per NLMO just by using the embedded NBO 3.1 in G03. All you need is to leave the NMR key in the route input and the NBO routines will pick up on that and list all the NLMO contributions for every chemical shielding including the ghost you specified. Otherwise if you really need the CMO-NICS values and use NBO 5.G I'd suggest you contact the NBO group to obtain support. My guess is you may have to modify their code and recompile. 16-11-2009 15:35, Ba Tai Truong Truong.BaTai^^chem.kuleuven.be : > > Sent to CCL by: Ba Tai Truong [Truong.BaTai^chem.kuleuven.be] > Dear Bandeira > > Thank you very much for your help. I tried your guide, but it is > impossible. > > I only try to calculate with benzen, as followed: > > *********** > #n B3LYP/6-31+G* NMR pop=nboread IOp(10/46=1) > > C6H6 benzene D6h //B3LYP/6-31+G* > > 0 1 > C -0.69729405 1.20774583 0.00000000 > C 0.69729107 1.20774832 0.00000000 > C 1.39458646 0.00000000 0.00000000 > C 0.69729377 -1.20774678 0.00000000 > C -0.69729174 -1.20774707 0.00000000 > C -1.39458675 -0.00000096 0.00000000 > H -1.23949525 2.14686504 0.00000000 > H 1.23949176 2.14686622 0.00000000 > H 2.47898701 0.00000118 0.00000000 > H 1.23949525 -2.14686504 0.00000000 > H -1.23949176 -2.14686622 0.00000000 > H -2.47898701 -0.00000118 0.00000000 > Bq 0.00000000 0.00000000 0.00000000 > Bq 0.00000000 0.00000000 1.00000000 > > $NBO CMO NCS=0.001 $END > > ************** > > But output file still has error as follow > ******** > Analyzing the SCF density > > Job title: C6H6 benzene D6h //B3LYP/6-31+G* > > Storage needed: 80004 in NPA, 64097 in NBO, > 64330 in NLMO ( 190054400 available) > > Subroutine NAOANL could not find a s-type valence orbital on atom gh 13. > IVAL : 1 0 0 0 M : 1 LA : 1 > > Missing valence orbital in SR NAOANL. > Error: NBHALT > ******** > > > I will appreciate very much if you can give me more advices > > Thanks a lot. > > > Quoting "Nuno A. G. Bandeira nuno.bandeira~!~ist.utl.pt" > : > >> >> 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 >> --> >> >> > > > > Truong Ba Tai > Afdeling Kwantumchemie en Fysicochemie > Celestijnenlaan 200F - bus 2404 > 3001 Heverlee, Belgium > > > > -=his is automatically added to each message by the mailing script =-http://www.ccl.net/chemistry/sub_unsub.shtml> > Job: http://www.ccl.net/jobsConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- 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 --