Using python within nwchem to scan the geometry

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Forum Vet

11:54:54 AM PDT - Thu, May 7th 2015
Morgan You might want to have a look at the NWChem documentation http://nwchemgit.github.io/index.php/Release65:Geometry http://nwchemgit.github.io/index.php/Release65:Geometry#ZCOORD_--_Forcing_internal_coordinat... The Python script has some documentation too, just open the file $NWCHEM_TOP/contrib/python/pes_scan.py with your favorite editr (or viewer)