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<div class="moz-cite-prefix">On 04/07/2013 06:57 AM, Yue-Wen Fang
wrote:<br>
</div>
<blockquote
cite="mid:CAMUwqQcFzDTzO3CefXT5MP+Vuz_Y=OJ9k4pTgffxjkA+dZhU6Q@mail.gmail.com"
type="cite">
<div dir="ltr">During pp's generation, i want to add the semicore
state electron to the valance state, but the core state will be
changed.
<div>Taking strontium electronic configuration as an example,
the ground state config of Sr atom is [Kr]5s2, but after
all-electron calculation, i think we must add 4s and 4p
semicore state should included in valance state. If i set the
electron config like [Ar]3d10 4s2 4p6 5s2, this pp would be
very hard and poor transferability because the 3d state is
much deeper than 4s and 4p state.</div>
<div style="">Then how to set this kind of electronic
configuration?</div>
<br>
</div>
</blockquote>
Dear Yue-Wen Fang,<br>
the core/valence partition is not determined by the "config"
variable, but by the configuration you specify after the &inputp
namelist. Let's take Tantalum as an example, you can specify its
all-electron configuration as<br>
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<br>
[Xe] 4f14 5d3 6s2<br>
<br>
or<br>
<br>
[Kr] 5s2 4d10 5p6 4f14 5d3 6s2<br>
<br>
it does not matter. The states that go to valence have to be
specified later on.<br>
<br>
bests<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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