Abstract
The ground state potential curves of He+H+, Ne+H+ and Ar+H+ systems are studied by using the SCF-LCAO-MO method (minimal and split shell basis sets) with particular attention to the correction of the basis set superposition error (BSSE). The widely useda posteriori “ghost orbitals” correction scheme of Boys and Bernardi (BB) is compared with our recenta priori method utilizing the “chemical Hamiltonian approach”. It is concluded that for the present systems the BB scheme can both “undercorrect” and “overcorrect” for BSSE, indicating the well-pronounced nonadditivity of of the BSSE problem, especially for such models with large interaction.
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