NiO Crystal Field Groundstate example

asked by Charles Cardot (2021/04/14 19:20)

Perhaps I am misunderstanding the goal of the NiO Crystal Field Groundstate example, but in the comments it states “– tenDq in NiO is 1.1 eV as can be seen in optics or using IXS to measure d-d excitations”, but then it assigns a 0 value to tenDq. From the output I noticed this gives almost 20 degenerate ground states, but I see in future examples that it states there should only be 3. Is this perhaps a typo or is part of the example calculating the groundstate for zero crystal field contribution?

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