[Wien] paramagnetic or diamagnetic

[Peter Blaha]

Yes.
Of course the trace in case.xim is what you want.

The :NMRXIM is the contribution of Xi to the chemical shift at the nucleus.

On 05/10/2017 09:36 AM, karima Physique wrote:
> Thank you very much for you answers
> Is there a difference between trace of magnetic susceptibility in the
> file case.xim and :NMRXIM in the file case.outputnmr_integ because they
> have two different values?
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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