Natural Bond Orbital (NBO) Analysis

When you select NBO analysis1 Keyword nbo = 1 in the gen section. a Natural Bond Orbital (NBO) analysis [110, 111] is performed at the end of the Jaguar job. The output from the NBO analysis is included in the Jaguar output file. By default, the NBO analysis is run with the PRINT=3 NBO settings, so that the output includes both NBO and Wiberg bond orders, the natural localized molecular orbitals (NLMO), analysis of the molecular dipole in terms of both NBOs and NLMOs, and natural population analysis (NPA).

You can control the NBO program by adding an nbo section to your Jaguar input file, and including NBO directives within it. You can also add core, choose, and nrtstr sections to the Jaguar input file for additional control over the NBO program. Note, NRT should be set in the nbo section, if a nrtstr section is added. Visit the NBO web site, http://nbo7.chem.wisc.edu/ for more information. If present, the nbo section's content overrides that implied by the nbo keyword. Thus, if you set nbo=1 and add an empty nbo section, you will get just the basic NBO analysis without the PRINT=3 output. It is not possible to run NEDA (Natural Energy Decomposition Analysis) calculations from Jaguar.