[Wien] ":NMRXIM" in NMR results

[Peter Blaha]

Xi stands for the magnetic susceptibility. Its value can be found in 
case.xim. Its contribution to the shielding is given in :NMRXIM and it 
is already added in the NMRTOTxxx value.So do NOT add it a second time.

Regards

Am 26.04.2019 um 07:10 schrieb 踢球者:
> Dear wien2k experts,
> 
> I am trying to calculate chemical shifts of several Li compound (LiF, 
> LiCl, LiBr, LiI) by wien2k, for the purpose of reproducing results in 
> literature. 
> (https://www.sciencedirect.com/science/article/pii/S1090780718302428?via%3Dihub 
> <https://www.sciencedirect.com/science/article/pii/S1090780718302428?via%3Dihub> ) 
> 
> 
> I find the last line in case.outputnmr_integ file , there is a term 
> ":NMRXIM". I can't find explanation of physical means of ":NMRXIM" in 
> user's guide . By the way, I had done some NMR shielding calculations in 
> QE, while I did not notice the corresponding term of ":NMRXIM".
> I notice in the mail list 
> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15762.html), 
> professor Peter Blaha said : "The :NMRXIM is the contribution of Xi to 
> the chemical shift at the nucleus." I confuse what is Xi ? Xi partical ? 
> Where can I find more knowledge about the contribution of Xi to the 
> chemical shift at nucleus ?
> 
> So, should the term ":NMRXIM" be considered in NMR shielding calculations?
> 
> regards,
> 
> Min Lin,
> phd student in China, Xiamen university, department of chemistry.
> 
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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