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We studied the transferability of the localized orbitals (LOs) of interacting Ne atoms using several basis sets. Both at SCF and at MP2 and MP3 levels, the contributions of the LOs have been calculated and discussed for the Ne2 and Ne3 systems. It was shown that for the LOs the transferability is satisfied to a good extent and due to the transferability the interaction energy at the correlated level can be calculated by using only the LOs of the supermolecule. The basis set superposition error (BSSE) is simply extracted from the intramolecular parts of the correlation energy. The two- and three-body interaction energies have been investigated for the studied systems. © John Wiley & Sons, Inc.

Closed-shell SCF calculations on the ground states and direct SCF calculations on the ionized doublet states were carried out for a series of ten-electron hydrides. The correlation of ionization potentials with the degree of protonation and the nuclear charge has been studied for hole states derived from excitation out of both the core and valence molecular orbitals. Calculated proton affinities of the ground states and hole states derived from a given symmetry orbital show a similar trend to that of the ionization potentials.