Abstract
From the partitioning technique, a formulation has been developed that suggests certain linear combinations of functions in an n-particle space as being important contributors to the energy. Using these combinations allows a drastic reduction in the number of functions that are necessary to give the energy to a desired accuracy; a fact which has implications for full CI calculations. These features are illustrated by some results obtained from full CI studies on H2 and HeH+. In the examples studied, it is found that the first-order combination, which corresponds to a “geometric” approximation, gives about two-thirds of the energy that is obtainable from a given basis set. The geometric sumrule is shown to also have other useful properties.
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