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Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for $Δ$-machine learning
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $d_0$. To account for variations in distance, we combine AHA with this Ansatz for the electronic binding potential, $E(d)=(E_{u}-E_s) \
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