Energy differences between multielectron atoms (H to Ne) with non-integer nuclear charges using SCF methods and AIT

<p>Energy difference predictions for multi-electron atoms: for the basis set def2-TZVP and the basis functions of the reference atom xenon, self-consistent field (SCF) energy differences between an atom&#39;s initial charge and an atom of final charge have been calculated using the unrestricted Hartree-Fock method of <a href="https://pyscf.org/">PySCF</a>. Each energy difference is complemented by the prediction of the same difference using the <a href="https://arxiv.org/abs/2203.13794">Alchemical Integral Transform</a> (AIT), given in separate perturbative orders 1,2,3,4,5.</p>