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We describe a new way to decompose one‐electron orbitals of a molecule into atom‐centered or fragment‐centered orbitals by an approach that we call “maximal orbital analysis” (MOA). The MOA analysis is based on the corresponding orbital transformation (COT) that has the unique mathematical property of maximizing any sub‐trace of the overlap matrix, in Hilbert metric sense, between two sets of nonorthogonal...
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