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<p>Hi,</p>
<p>A summary can be found here:</p>
<p><a href="https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf">https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf</a></p>
<p>FT<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of 踢球者 <2236673859@qq.com><br>
<b>Sent:</b> Monday, January 27, 2020 6:04 PM<br>
<b>To:</b> Wien; Wien<br>
<b>Subject:</b> [Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?</font>
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<div>Dear Wien experts, </div>
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<div>Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ?</div>
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<div>I suppose not after reading the UG carefully.</div>
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<div>I find that, there is a program in WIEN2k, lapwdm.</div>
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<div>"RINDEX=3 LSINDEX=3: <X> is the orbital part of the hyperfine field at the nucleus (for a converged calculation at the very end)"</div>
<div>Is this for chemical shielding ?</div>
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<div>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" ?</div>
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<div>About the DIPAN. Why I have to input spin moments of atoms? Why not calculating using spin density directly?</div>
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<div>Best wishes, </div>
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<div>Min</div>
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