Gaussian:

Our version of Gaussian includes NBO 3.1, which does not generate plot files compatible with NBOView5. To work around this do the following:

1. Run a Gaussian SCF calculation with the keyword pop=nboread, and with the line:
$NBO archive file=yourjobname $END
at the end of the input com file. See a sample com file.
This procedure generates an archive file called YOURJOBNAME.47. Note that it does actually UPPERCASE the filename.

2. Copy or rename YOURJOBNAME.47 to yourjobname.47 and then gedit yourjobname.47. The second line reads:
$NBO $END
and it should be changed to read:
$NBO plot file=yourjobname $END

3. Use GENNBO to generate input for NBOView by typing the following command in a terminal window. Your terminal must be set to the directory containing yourjobname.47:

run_gennbo yourjobname

This will create a file called yourjobname.nboout and files named yourjobname.## where ## are numbers from 31 to 41 and 46. These are the files NBOView asks for when you open the program.

Note: you can also visualize natural bond orbitals in Gaussview by adding the savenbo argument to the POP keyword in the Gaussian route section. See the Gaussian Tips for more information.

Jaguar:

While Jaguar comes with NBO 5, the necessary plotting files apparently must still be generated using GENNBO:

1. Run the NBO analysis in Jaguar, with the NBO section &nbo plot file=yourjobname & at the end of the Jaguar input file. See a sample in file. This run will generate a file called yourjobname.nbo which you must rename yourjobname.47.
mv yourjobname.nbo yourjobname.47
(this file already contains the plot keywords so you don't need to edit it).

2. Then run_gennbo yourjobname as discussed above.