[Wien] something about density

姜若诗 ruoshijiang at sjtu.edu.cn
Fri Jan 10 14:29:46 CET 2020


Dear experts,

I want to calculate the density distribution of valence orbital. For example, For LiF, I just want to calculate the 2s orbital and omit core state. How I can achieve this?

I use case.inxsf to calculate total density, is there any better choice to draw the 3d density picture using xcrysden ? 

Thank you very much. Looking for your reply.

Best,
Jasmine 

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