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