/nwchem-dplot-utility

script to help set up DPLOT tasks with nwchem, to make plotting of volume data a bit easier

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

dplot.py

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.