I used NWChem to calculate hyperfine coupling constant as follows:
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Hyperfine Interactions
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Total Spin Density (Fermi Contact Term)
------------------ --------------------
Atom x y z Density (a.u.) Aiso(MHz) Aiso(Gauss)
1 14-N -5.40277 -2.13248 9.71067 -0.000101 -0.032739 -0.011682
The output section contains above information and later on it shows anisotropic interaction as follow:
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Anisotropic Interaction (Spin-Dipolar Term)
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------------------------------------------------------------
Atom x y z
------------------------------------------------------------
1 14-N -5.40277 -2.13248 9.71067
Spin-Dipolar term (a.u.)
xx yy zz xy xz yz
------------------------------------------------------------------------------------------
-0.000423 -0.000610 0.001033 0.000422 -0.001299 -0.000812
Principal Comp. of -hf- tensor (au) Anisotropic -hfcc- (MHz) Anisotropic -hfcc- (Gauss)
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-0.001192 -0.000911 0.002102 -0.045957 -0.035118 0.081075 -0.016399 -0.012531 0.028930
Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame
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0.828572 -0.296088 -0.475185
0.151180 0.935514 -0.319309
0.539086 0.192732 0.819903
Can anyone have idea about these results?
Hello,
I'm not entirely familiar with the NWChem. It seems that, the program just printed out the components of an effective hyperfine hamiltonian, which is the sum of the isotropic Fermi-type interaction and anisotropic dipolar magnetic interaction. The anisotropic part is described by 3x3 matrix. The "hyperfine coupling constant" usually desribes the isotropic part of the hamiltonian, which is, in your case, probably -0.032739 MHz. The isotropic part does not depend on the coordinate system you have chosen, but anisotropic does.
Marcin
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