NBO Sections of the Jaguar Input File

To request a Natural Bond Orbital (NBO) analysis at the end of the Jaguar job, set nbo = 1 in the gen section of the input file. This setting runs the NBO program [110, 111] PRINT=3 set. PRINT=3 is the same as setting the NBO keywords NLMO, DIPOLE, and BNDIDX. If you need finer control over the behavior of the NBO program, you can use an nbo section instead of the nbo keyword. If the nbo section is empty, as it is here:

&nbo &

a basic NBO analysis is performed, without PRINT=3. Options for NBO calculations that are specified in the $NBO keylist can be included in the nbo section, in the format required by the NBO program. Likewise, if you want to specify options for the $CORE, $CHOOSE, or $NRTSTR keylists, you should include them in core, choose, and nrtstr sections in the Jaguar input file. Note, NRT should be set in the nbo section, if a nrtstr section is added. The information in all these sections is copied unchanged into NBO keylists of the same name and passed to the NBO program. Jaguar’s interface to NBO 7.0 does not support the $DEL keylist, which means that Natural Energy Decomposition Analysis (NEDA) is not supported. The $DELH keylist is also not supported.

If you request an NBO analysis and set nboden=1 and mp2=3 in the gen section, the LMP2 density is used in the NBO analysis. If nboden=0 or is not set at all, the HF density is used. NBO calculations require an SCF calculation to be performed first.

For more details on NBO input and output, visit the NBO web site, http://nbo7.chem.wisc.edu/.