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<i>NBO 6.0</i>: Natural bond orbital analysis program

Journal of Computational Chemistry · 2013 · Vol. 34(16) · pp. 1429–1437

Eric D. Glendening✉(Indiana State University)Clark R. Landis(University of Wisconsin–Madison)Frank Weinhold(University of Wisconsin–Madison)

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Abstract

We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel "link-free" interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range of chemical applications. We sketch the motivation and implementation of program changes and describe newer analysis options with illustrative applications.

Crystallography and molecular interactions Molecular spectroscopy and chirality Synthesis and Properties of Aromatic CompoundsNatural bond orbitalComputer scienceSketchInteractivityRange (aeronautics)Orbital hybridisationChemistryComputational chemistryValence bond theoryAlgorithm