<div dir="ltr">Thank You very much Prof . P. BLAHA<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-10 11:48 GMT+02:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes.<br>
Of course the trace in case.xim is what you want.<br>
<br>
The :NMRXIM is the contribution of Xi to the chemical shift at the nucleus.<div><div class="h5"><br>
<br>
On 05/10/2017 09:36 AM, karima Physique wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Thank you very much for you answers<br>
Is there a difference between trace of magnetic susceptibility in the<br>
file case.xim and :NMRXIM in the file case.outputnmr_integ because they<br>
have two different values?<br>
<br>
<br></div></div><span class="">
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                                      P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br></span><span class="">
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