Dear Wien users I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c) Low-spin configuration for the given Co atoms in the .inst file as
Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N (for HS state) and Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N (for IS state) But my query is that .inst file takes Co as neutral atom (9 electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is revealed from .inst file now. Please suggest me how to give spin state for Co4+ for this system. Thanks -- *Komal*
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