NWChem and Python

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Gets Around

5:57:43 AM PDT - Sat, Sep 1st 2012
ASE ( https://wiki.fysik.dtu.dk/ase/) can control nwchem runs. A task like getting SCF energy looks like (it actually calculates atomization energy of O2): https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/nwchem/nwchem_cmdline.py ASE is written in python so you have access to numerical tools like numpy, scipy + plotting with matplotlib.