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.