[Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

[踢球者]

Dear Wien experts, 


Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ?


I suppose not after reading the UG carefully.


I find that, there is a program in WIEN2k, lapwdm.


"RINDEX=3 LSINDEX=3: <X> is the orbital part of the hyperfine field at the nucleus (for a converged calculation at the very end)"
Is this for chemical shielding ?


By the way, in this program: RINDEX=3 LSINDEX=5: <X> is the spin dipolar part of the hyperfine field at the nucleus (for a converged calculation at the very end). Here, what is the difference between DIPAN program doing and "spin dipolar part of the hyperfine field" ?


About the DIPAN. Why I have to input spin moments of atoms?  Why not calculating using spin density directly?


Best wishes, 


Min
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