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<div class="moz-cite-prefix"> Dear Eugenia,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">pseudopotentials don't need to have the
atomic configuration as atoms in the gas phase. Sometimes it is
useful to use another configuration in the pseudopotential
generation to get better transferability, e.g. for high oxidation
states.</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best regards,</div>
<div class="moz-cite-prefix">Malte<br>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">Am 08.05.20 um 16:14 schrieb we:<br>
</div>
<blockquote type="cite"
cite="mid:CAE394kx_zVMH7izemKK-A+6oeQSSaoOKKLfq4DzH7YQOQXcbTQ@mail.gmail.com">
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<div dir="auto"><span
style="color:rgb(80,0,80);font-family:roboto,"helvetica
neue",helvetica,arial,sans-serif;font-size:12.8px">Dear
users,</span>
<div dir="auto" style="font-family:roboto,"helvetica
neue",helvetica,arial,sans-serif;color:rgb(80,0,80);font-size:12.8px"><br>
<div dir="auto">I found <span style="font-family:sans-serif">pseudopotentials
for Th in espresso ps-</span>library, where Th has 5f1 6d1
in valence configuration. But Th atomic is known in 6d2. So
why there is unusual state in pseudos? Maybe it was built
for some special systems?</div>
<div dir="auto"><br>
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<div dir="auto">Sincerely, Eugenia We.</div>
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</blockquote>
<p><br>
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<pre class="moz-signature" cols="72">--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
<a class="moz-txt-link-freetext" href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a></pre>
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