Principal interacting orbital

Principal interacting orbital (PIO), based on quantum chemical calculations, provides chemists with visualization of a set of semi-localized dominant interacting orbitals. The method offers additional perspective to molecular orbitals (MO) obtained from quantum chemical calculations, which often provide extensively delocalized orbitals that are hard to interpret and relate with chemists' intuition on electronic structures and orbital interactions. Several other efforts have been made to help visualize semi-localized dominant interacting orbitals that represents well chemists' intuition, while maintaining the mathematical rigorosity. Notable examples include the natural atomic orbitals (NAO), natural bond orbitals (NBO), charge decomposition analysis (CDA), and adaptive natural density partitioning (AdNDP). PIO analysis uniquely provides semi-localized MOs that are chemically accurate and easy to interpret.

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