Using python within nwchem to scan the geometry
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Just Got Here
4:45:20 PM PDT - Fri, May 8th 2015
Quote:Edoapra
May 7th 11:54 am
The Python script has some documentation too,
just open the file $NWCHEM_TOP/contrib/python/pes_scan.py with your favorite editr (or viewer)
This file does not appear to exist on cascade...? Am I doing something incorrect?