fukui.py: Calculate Fukui Functions

The fukui.py script can be used to calculate Fukui functions. You can use this script from Maestro, as described in Fukui Functions, or from the command line. The command syntax is:

jaguar run fukui.py [options] filename

where filename is the Maestro structure file that contains the molecules for which you want to calculate Fukui functions. For a description of the options, see fukui.py, or run the command with the -h option.

The Fukui functions are returned as a set of five .vis files for each structure in the input Maestro file, named as follows:

jobname_N+1_density.vis 
jobname_N-1_density.vis 
jobname_density.vis 
jobname_f+.vis 
jobname_f-.vis 

If the input file contains multiple structures, jobname is replaced with jobname_entry-name. The file jobname_fukui.out contains information on the input file and command options used. The output files from each of the Jaguar jobs run by the script are copied back to the subdirectory jobname_fukui.

To display the functions in Maestro, import the output structure file, jobname-fukui.mae into Maestro. When you do, ensure that the Import associated data files option in the Import panel is selected, otherwise the .vis files are not imported and will have to be imported manually.

In addition to the functions, Fukui Löwdin populations (derivatives of the Löwdin atomic populations with respect to the density) are returned as atom-level properties, r_j_Fukui_Lowdin_f+ and r_j_Fukui_Lowdin_f-.