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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Threads 5
Posts 597
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| 11:29:14 AM PDT - Fri, Sep 28th 2012 |
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Something like the input deck below would do it. This is a QA test case in our development branch.
Bert
echo
start benzene_nics2
title "benzene nics2"
symmetry c1
C 0.98348719 0.98348719 0.00000000
C -1.34346849 0.35998130 0.00000000
C 0.35998130 -1.34346849 0.00000000
C -0.98348719 -0.98348719 0.00000000
C 1.34346849 -0.35998130 0.00000000
C -0.35998130 1.34346849 0.00000000
H 1.74853940 1.74853940 0.00000000
H -2.38854924 0.64000984 0.00000000
H 0.64000984 -2.38854924 0.00000000
H -1.74853940 -1.74853940 0.00000000
H 2.38854924 -0.64000984 0.00000000
H -0.64000984 2.38854924 0.00000000
bqH 0.00000000 0.0000000 0.00000000
end
basis "ao basis" spherical
c library 6-31g*
h library 6-31g*
bqH library H 6-31g*
end
dft
xc b3lyp
end
property
shielding 1 13
end
task dft property
Quote:Clusterix Sep 27th 10:53 amHello NWCHEM-users,
I want to calculate the chemical shift on benzene [color=black]inside the ring,[/color,] not for special Atoms like, Carbon or Hydrogen!
Is this possible and how can I do that ?
thank you in advance
greetings
Alfred |
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Edited On 11:30:06 AM PDT - Fri, Sep 28th 2012 by Bert
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