nbo

The NBO program performs the analysis of a many - electron molecular wavefunction in terms of localized electron - pair bonding units. (Summary from the program web page.)

The official web page: https://nbo7.chem.wisc.edu/, http://nbo6.chem.wisc.edu/

Typical usage (as gennbo in previous version, seegennbo)

$ module add nbo
$ qgen input      # input is base name of 47 archive

Typical usage (as NBO6 analysis in Gaussian)

$ module add nbo
$ module add gaussian
$ g09 input      # input is base name of gaussian input file (input.com), which should contain a request for NBO6 analysis