asked by Ruiwen Xie (2022/02/03 16:05)
Dear Quanty developer,
In the example given for CrF4 regarding DFT to MLFT part,
Index, NFermi = CreateAtomicIndicesDict({"Cr_3d","Ligand_d","Ligand_p"},{{"Ligand",{"Ligand_d","Ligand_p"}}})
My question is, how should I define more than one ligand d orbitals for clusters with even lower symmetry?
Thanks a lot for your time!
Best Regards, Ruiwen Xie