Local space approximation for configuration interaction and coupled cluster wave functions

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Abstract
A local space approximation developed originally for the Hartree–Fock model of electronic structure is extended to configuration interaction and coupled cluster wave functions. In doing so many features employed by Saebo and Pulay in their local CI method are used to advantage. The computational effort is reduced to operations primarily on the local space (≡interaction complex) thereby making it feasible to study localized electronic structure changes in large systems. Charge transfer and polarization effects due to embedding the interaction complex in the surrounding medium are taken into account.