NBO 6.0: Natural bond orbital analysis program |
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| Authors: | Eric D. Glendening Clark R. Landis Frank Weinhold |
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| Affiliation: | 1. Department of Chemistry and Physics, Indiana State University, , Terre Haute, Indiana, 47809;2. Department of Chemistry, University of Wisconsin, , Madison, Wisconsin, 53706 |
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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. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | natural bond orbital wavefunction analysis chemical bonding interactions |
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