====== CalculationRestrictions for 3d-TM systems ======
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asked by [[mailto:saki_imada@kit.ac.jp|Saki IMADA]] (2024/10/09 04:59)
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Dear Developers,

I have a question about CalculationRestrictions for 3d-TM systems.
I found a related question, 'XAS M4,5 partial excitations' (2021/09/21 18:20).
It was for a 4f (Ce) system. In your answer,

<code>
 NConfigurations = 3
 CalculationRestrictions = {NF, NB, {'0000000000 00000000000000 11111111111111', 14 - (NConfigurations - 1), 14}}
</code>

My question: do I need to define the CalculationRestrictions for both 3d-TM and ligand in the case of a 3d-TM system?

For NiO in the input file '02_XAS_L23.Quanty', the "StartRestrictions"  has two {} sets as follows,

<code>
 StartRestrictions = {NF, NB, {"000000 1111111111 0000000000",8,8}, {"111111 0000000000 1111111111",16,16}}
</code>

I would like to know if I need to set the "CalculationRestrictions" on each {}. 


I aim to understand how the XAS, PFY, and RIXS spectra depend on the number of configurations for 3d-TM oxides and nitrides in the ligand field calculations. 

Thank you for your help.

Saki
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