how to use ASE's nebcode and nwchem interface?


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Gets Around
11:53:20 AM PST - Fri, Feb 3rd 2012
Hi,

there exist a simple interface to nwchem in ase: https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/nwchem.py
Please post your complete python script on ase-users mailing list https://wiki.fysik.dtu.dk/ase/mailinglists.html

Marcin