Showing posts with label QM. Show all posts
Showing posts with label QM. Show all posts

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 :)