Local quantum chemistry. Implementation of the local space approximation at the ab initio Hartree–Fock level

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Abstract
The local space approximation (LSA) method for embedding a finite cluster into its surroundings is implemented at the ab initio restricted Hartree–Fock level of theory. Our procedures for handling the initial combination of fragments in a way that takes full account of overlaps, and for obtaining the transformed two‐electron integrals used in the local space self‐consistent field (SCF) treatment, are presented in detail. Preliminary tests on small systems give results similar to those obtained in previous semiempirical calculations; in every case, the smallest physically meaningful local space yields an energy within about 1 kcal/mol of the ‘‘exact’’ full space value.