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This research identifies and illustrates discrepancies in NBO analysis results between Gaussian 16's NBO 3.1 module and the authentic NBO7 program.

April 15, 2026Open Access

Inconsistencies of Gaussian's “ NBO 3.1 ” Module With Authentic Natural Population Analysis

Key Points

This research identifies and illustrates discrepancies in NBO analysis results between Gaussian 16's NBO 3.1 module and the authentic NBO7 program.
Analyzed NBO analysis results from Gaussian 16's NBO 3.1 module.
Compared these results with the authentic Natural Bond Orbital program results from NBO7.
Utilized examples from both software systems to highlight inconsistencies.
Identified significant discrepancies in the analysis results between NBO 3.1 and NBO7.
Showed that the proprietary Gaussian module does not align with the established results from NBO7.
Illustrated examples that demonstrate particular cases of disagreement in analysis outputs.

Abstract

We provide illustrative examples of the discrepancies between "NBO analysis results" as obtained from Gaussian-16's proprietary NBO 3.1 module versus the authentic Natural Bond Orbital program as first developed in the 1980s and maintained in the current NBO7 program version.

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Authors

Frank Weinhold

Journals

Journal of Computational Chemistry

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Institutions

University of Wisconsin–Madison

Wisconsin Institutes for Discovery

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Inconsistencies of Gaussian's “ NBO 3.1 ” Module With Authentic Natural Population Analysis

Key Points

Abstract

Citation Network

Connected Papers

Discussion

Authors

Journals

Actions

Institutions

References and Citations

Citation Network

Connected Papers

Discussion

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