What question did this study set out to answer?

To introduce version 6.0 of the Natural Bond Orbital analysis program and detail its new architectural features, algorithms, and analytical options.

March 9, 2013Journal of Computational Chemistry

NBO 6.0: Natural bond orbital analysis program

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Authors

EGEric D. GlendeningIndiana State University CLClark R. LandisUniversity of Wisconsin–Madison FWFrank WeinholdUniversity of Wisconsin–Madison

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Implication

Software report reveals link-free host interactivity and expanded orbital analysis algorithms in NBO 6.0, highlighting enhanced utility for diverse chemical systems.

Key Points

To introduce version 6.0 of the Natural Bond Orbital analysis program and detail its new architectural features, algorithms, and analytical options.
Engineered link-free interactivity to interface seamlessly with diverse host electronic structure program systems.
Developed improved search algorithms and updated labeling conventions to accommodate a broader spectrum of chemical species.
Implemented and benchmarked new orbital analysis options across illustrative chemical applications.
Established independent, link-free communication protocols that eliminate host-specific compilation dependencies.
Expanded chemical scope and accuracy through generalized bonding search routines for atypical molecular systems.
Broadened the domain of practical applications by adding advanced natural bond orbital analysis modules.

Cite This Study

Glendening et al. (2013) studied this question.

synapsesocial.com/papers/69db1ccb1e19c8ae08836349 https://doi.org/10.1002/jcc.23266

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Implication

Software report reveals link-free host interactivity and expanded orbital analysis algorithms in NBO 6.0, highlighting enhanced utility for diverse chemical systems.

NBO 6.0: Natural bond orbital analysis program

Discussion

Member takes

Implication

Key Points

Cite This Study

NBO 6.0: Natural bond orbital analysis program

Discussion

Member takes

Implication

Key Points

Cite This Study

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