Abstract
Semi-empirical one-electron molecular orbital calculations were performed for the transient BeH2 monomer and a hypothetical dimer. The calculations were performed using various schemes: a non-iterative method, a charge self-consistent method using both Lowdin and Mulliken definitions of charge, and a neighbor atom potential expansion. It is concluded that a Lowdin population analysis is preferable to a Mulliken population analysis and that perturbations due to charge redistribution should either be completely ignored or accounted for using the neighbor atom potential depending on the purpose of the calculation.
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