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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