asked by Hamza (2025/02/25 08:56)
Dear Quanty Developer,
I have a question regarding the interpretation of the following restriction:
CalcRestrictions = {NFermi, 0, {DeterminantString(NFermi,Index[“Ni_3d”]), nd, nd+2}, {DeterminantString(NFermi,Index[“Ligand”]), 10-2, 10}, {DeterminantString(NFermi,Index[“Ni_2p”]), 6-1, 6}
Can I understand this as having calculated the configuration:
$$ p^{1}L^{2}d^{-2} $$
For the following restriction:
CalcRestrictions = {NFermi, 0, {DeterminantString(NFermi,Index[“Ni_3d”]), nd, nd+2}, {DeterminantString(NFermi,Index[“Ligand”]), 10-1, 10}, {DeterminantString(NFermi,Index[“Ni_2p”]), 6-1, 6}}
Can I interpret it as having calculated the configuration: $$ p^{1}L^{1}d^{-2} $$
where only one charge is allowed to be transferred to the transition metal?
If my understanding is correct, what can we say about the following restriction?
CalcRestrictions = {NFermi, 0, {DeterminantString(NFermi,Index[“Ni_3d”]), nd, nd+2}, {DeterminantString(NFermi,Index[“Ligand”]), 10-2, 10}, {DeterminantString(NFermi,Index[“Ni_2p”]), 6-1, 6}}
I appreciate your help in clarifying this matter.
Best regards, Hamza