NMR NICS


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Forum Vet
12:29:14 PM PDT - Fri, Sep 28th 2012
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 am
Hello 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