CCL:G: Calculation of CMO-NICS

 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 <CSA XYZ MO> $END
 Hope this will help you.
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 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
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