[Wien] NMR isotropic shielding

[rahnama at hsu.ac.ir]

Dear Wien2k users, 

I want to perform new calculations for NMR. First, I have tried to calculate NMR for LiF, NaF, KF, RbF and CsF compounds (Phys. Rev. b 85, 245117(2012 )). 

Please let me know, how to calculate isotropic shielding for F-s band, metal-p band and F-p band? 

(These values are calculated at Table 1 in Phys. Rev. b 85, 245117(2012 ) ) 

Thank you for your attentions, 

Rahnama 


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