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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080524/7c0bc06e/attachment.html