[Wien] ":NMRXIM" in NMR results

[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 )  


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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