goptimizer

Tool to use the Gaussian 09 geometry optimizer with far superior programs, by calling external scripts to retrieve energy and gradients from an external source.

How to use:

Use the keyword external="/full/path/to/python_script.py" e.g.

# force external="/home/andersx/dev/goptimizer/dummy_example.py"

in your .com file.

The dummy_example.py in an example of how to supply energy and gradients.

You probably need to pip install fortranformat to use this. Good luck.

License:

MIT Licensed.