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April 15, 2026Journal of Computational Chemistry2 citationsOpen Access

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

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FWFrank WeinholdUniversity of Wisconsin–Madison

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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Cite This Study

Frank Weinhold (2026) studied this question.

synapsesocial.com/papers/69df2b65e4eeef8a2a6b05f8https://doi.org/10.1002/jcc.70374
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