Inconsistencies of <i>Gaussian's</i> “ <i>NBO 3.1</i> ” Module With Authentic Natural Population Analysis
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.
Authors
- Frank Weinhold (ORCID: https://orcid.org/0000-0002-9580-054X)
Institutions
- University of Wisconsin–Madison (US)
- Wisconsin Institutes for Discovery (US)
Publication Details
- Journal
- Journal of Computational Chemistry
- Published
- 2026-04-12
- DOI
- https://doi.org/10.1002/jcc.70374
- Primary Topic
- Banana Cultivation and Research
- Type
- article
- Field-Weighted Citation Impact
- 0.00