Abstract

An ab-initio self-consistent field method with standard basis sets was applied to normal saturated hydrocarbons. The occupied and virtual canonical orbitals were localized separately by Boys' procedure and the third canonical order correlation energy corrections in the localized representation of the many-body perturbation theory have been calculated. The integrals are partitioned using a “new concept” of neighbourhood order which is based on the distances of localized orbitals. The speed of convergence of the localization correction in the canonical second and third order terms was investigated. It is shown that the convergence is rapid but slows down with increasing canonical order. It is found that the computational dependence is significantly reduced with the size of the system.

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