What is NBO analysis and how is it useful?

Natural bond orbital (NBO) analysis is one of many available options for ‘translating’ computational solutions of Schrödinger’s wave equation into the familiar language of chemical bonding concepts. In this Review, we first address the title questions by describing characteristic features that distinguish NBO from alternative analysis methodologies (e.g. of QTAIM or EDA type) and answering criticisms that have been raised in specific chemical applications. We then address the general ‘usefulness’ of NBO analysis in the context of widely accepted philosophical criteria, including (i) broad consistency, both internally and with respect to known experimental data, (ii) multi-faceted predictive capacity, including…