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<p>Hi Jessie,</p>
<p>you can checkout the<br>
</p>
<div class="moz-cite-prefix">On 3/4/24 08:21, Jessie wang wrote:<br>
</div>
<blockquote type="cite" cite="mid:331ef12b-c123-4c5c-bfe5-c13003855b3dn@googlegroups.com">Dear
all,
<div><br>
</div>
<div><span>I am aiming to perform core-level shift calculations
using an all-electron basis and require consideration of
spin-orbit coupling to accurately determine the core-level
shift of split orbitals, such as when the 2P orbital splits
into 2P1/2 and 2P3/2. I hope to get a comparable data with the
experimental XPS data. </span><span>Does CP2K support this
functionality, or are there alternative methods using CP2K in
combination with external packages?</span></div>
<div><br>
<span>If there is an example demonstrating core-level shift
calculations using CP2K, could you please kindly direct me to
the location of that example within the CP2K package?</span><br>
</div>
<div><span><br>
</span></div>
<div><span>Is there any other alternative way to do above
calculation if CP2K does not support the functionality yet?</span></div>
<div><span><br>
</span></div>
<div><span>Thank you. Any information you could provide would be
greatly appreciated.</span><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Best,</div>
<div>Jessie</div>
<div><br>
</div>
<div><br>
</div>
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