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 <CSA XYZ MO> $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"
<owner-chemistry*|*ccl.net>:
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.
--
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
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