[Wien] paramagnetic or diamagnetic

[karima Physique]

Thank You very much Prof . P. BLAHA

2017-05-10 11:48 GMT+02:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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