<div>
<div>at high pressure ,the d shell should be occupated , however ,I didnot find the d shell in the output.</div>
<div> </div>
<div>can someone one say something about it ?</div>
<div>thank you very much <br><br></div></div>
<div class="gmail_quote">2009/6/18 Wei Zhou <span dir="ltr"><<a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>dear usrs;</div>
<div> I want to take more empty shell consideration into , that is including more electrons for showing the density of state.</div>
<div> for example ; Na is 2p63s1, I want to take the 3p and 3d electron into consideration,</div>
<div>so how can I do for this, any help will be appreciated</div>
<div> </div>
<div>best wishes</div></blockquote></div><br><br clear="all">
<div></div><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>