Abstract
Localized atomic orbitals (LAOs) are atomic hybrid-like orbitals derived from self-consistent-field molecular orbitals (MOs); their directional characters offer a lucid interpretation of localized electronic properties. Electronic populations and energies associated with individual LAOs and pairs of LAOs may be combined to yield the corresponding properties for the localized chemical orbitals (LCOs). These properties are particularly useful for the study of bonded and nonbonded interactions within a molecule. In this paper the ab initio LAO methodology is both reviewed and updated. For the purpose of demonstrating different facets of this methodology, details of deriving LAO (and LCO) populations and energies from a minimal AO basis (STO-3G) are shown for the water (H 2O) molecule. Preliminary results from extending the minimal to an extended AO basis of split-valence (4-31G) for H 2O are also reported.
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