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

[Tran, Fabien]

Hi,

A summary can be found here:

https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf

FT


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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of ??? <2236673859 at qq.com>
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Subject: [Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

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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