====== Clarification on Calculation Restrictions ======
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asked by [[mailto:zerdoumihamza99@gmail.com|Hamza]] (2025/02/25 08:56)
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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  
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