Tuesday, August 01, 2017

Simple script to extract final GAMESS geometry

Am dabbling with QM codes again, so I needed this quick script without much baggage of other dependencies, so wrote a quick one in Python. You can get this from Github: https://github.com/tovganesh/myrepo/blob/master/extractConvergedGeometry.py

I will call these scripts - quick and useful scrips (QUS) - hence forth and post others when I feel the need :)