> > 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 ? > first ,can I calculate the total energy through taking the 1s2 and 2p6 > as core state , only taking 3s1 as valence eletcon. > second, can I calculate the total energy through taking the 1s2 and 2p6 > and 3s1 as core state , only taking 3p as valence eletcon. > > third , can I calculate the total energy through taking the 1s2 and 2p6 > as core state , only taking 3s 3p as valence eletcon. > what I want to do is to see how is different orbits contributes to the > energy , I see a paper do something like this? > I do this by change the encut of lstart,however ,it alwalys say the charge > leak ,so is there anyone can help me ? > any help will be appreciated > thank you very mch > best wishes > ZhouDawei > JiLin Universiyt ,ChangChun ,China > zdw2000 at gmail.com >
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