Here is a dplot
task generator for NWChem.
The input is mostly self explanatory; try the --help
option. You will need the
docopt python package.
For example, install docopt
with your favorite python package installer.
dplot.py
uses an NWChem input file and a movecs
file with orbital data
to generate a list of dplot
task inputs, to create volume data files in the Gaussian
cube format. The molecular coordinates from the input file are used to set up
a suitable numerical grid for the volume data files. You can visualize the resulting
cube-format files with the Mathematica notebooks in this repository, for example.