<div><br clear="all"> I want to calulcate the total energy using different orbits as Valence electron. such as sodium ,which is 1s2 2p6 3s1 3p 3d , can do do something like this ?</div>
<div> first ,can I calculate the total energy through taking the 1s2 and 2p6 as core state , only taking 3s1 as valence eletcon. </div>
<div>second, can I calculate the total energy through taking the 1s2 and 2p6 and 3s1 as core state , only taking 3p as valence eletcon.</div>
<div> <br>third , can I calculate the total energy through taking the 1s2 and 2p6 as core state , only taking 3s 3p as valence eletcon.</div>
<div>what I want to do is to see how is different orbits contributes to the energy , I see a paper do something like this?</div>
<div>I do this by change the encut of lstart,however ,it alwalys say the charge leak ,so is there anyone can help me ?</div>
<div>any help will be appreciated </div>
<div>thank you very mch </div>
<div>best wishes<br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a> </div>