Also, note that the selection of the embedding space is based on the number of atoms within that space. The convergence of core-ionization relative to the embedding space in terms of orbitals is illustrated in Figs. and. avoid this difficulty. Additional details regarding the number of orbitals in the incremental embedding space for different molecules at CC-PCVTZ can be found in Table . Moreover, specific information about the number of orbitals in the incremental embedding space for hexanol at different basis sets is available in Table .