<div dir="ltr">Dear Paulatto,<div><br></div><div style>i have not found the <i>configuration</i> tag after &INPUTP namelist, and the <i>config </i>after &INPUT namelist is </div><a name="config" style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:medium;background-color:rgb(255,235,198)"><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)">
<tbody><tr><td align="left" valign="top" colspan="2"><blockquote><pre>A string with the electronic configuration.</pre></blockquote></td></tr></tbody></table></a><div style><br></div><div style>regards!</div><div style><br>
</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/4/7 Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><div class="im">
<div>On 04/07/2013 06:57 AM, Yue-Wen Fang
wrote:<br>
</div>
<blockquote 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>Then how to set this kind of electronic
configuration?</div>
<br>
</div>
</blockquote></div>
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>
<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<span class="HOEnZb"><font color="#888888"><br>
<br>
<pre cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">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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Yue-Wen FANG, PhD candidate<br><div><a href="http://clpm.ecnu.edu.cn/" style="font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)" target="_blank">Key Laboratory of Polar Materials and Devices, Ministry of Education</a><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)"><a href="http://www.ecnu.edu.cn/english/" target="_blank">East China Normal University</a> </div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
Phone: +86-18321726131</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">I will persist until I succeed!</div></div><div><br></div><div><br></div></div>
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