dear professor ; I want to take more empty shell consideration into , that is including more electrons for showing the density of state. for example ; Na is 2p63s1, I want to take the 3p and 3d electron into consideration, so how can I do for this,at high pressure ,the d shell should be occupated , however ,I didnot find the d shell in the output.
can you say something about it ? any help will be appreciated thank you very much -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090629/6d490cc1/attachment.htm>