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forum:data:2022:dft_to_mlft_createatomicindicesdict_function [2022/02/03 16:05] – Created from the form at forum:start Ruiwen Xieforum:data:2022:dft_to_mlft_createatomicindicesdict_function [2025/11/20 03:30] (current) – external edit 127.0.0.1
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 In the example given for CrF4 regarding DFT to MLFT part,  In the example given for CrF4 regarding DFT to MLFT part, 
-==============+<code>
 Index, NFermi = CreateAtomicIndicesDict({"Cr_3d","Ligand_d","Ligand_p"},{{"Ligand",{"Ligand_d","Ligand_p"}}}) Index, NFermi = CreateAtomicIndicesDict({"Cr_3d","Ligand_d","Ligand_p"},{{"Ligand",{"Ligand_d","Ligand_p"}}})
-==============+</code>
  
 My question is, how should I define more than one ligand d orbitals for clusters with even lower symmetry?  My question is, how should I define more than one ligand d orbitals for clusters with even lower symmetry? 

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