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An iterative orbital interaction (iOI) approach is proposed to solve, in abottom-up fashion, the self-consistent field problem in quantum chemistry.While it belongs grossly to the family of fragment-based quantum chemicalmethods, iOI is distinctive in that (1) it divides and conquers not only theenergy but also the wave function, and that (2) the subsystems sizes areautomatically determined by successively merging neighboring small subsystemsuntil they are just enough for converging the wave function to a givenaccuracy. Orthonormal occupied and virtual localized molecular orbitals areobtained in a natural manner, which can be used for all post-SCF purposes.

iOI: an Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem