CalculationRestrictions for 3d-TM systems

asked by Saki IMADA (2024/10/09 04:59)

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,

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

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,

 StartRestrictions = {NF, NB, {"000000 1111111111 0000000000",8,8}, {"111111 0000000000 1111111111",16,16}}

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