segmentation fault while reading nwchem output


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Gets Around
I'm not sure why this is, but I don't have time to investigate it and the workaround looks reasonable to me. This would be one of many potential issues ECCE has with importing existing calculation output so hacking the output file a bit before doing an import isn't unusual. I do know that ECCE doesn't support Z matrix coordinates so that could be related. I'm guessing it just ignores that zcoord block, although not sure why the full element name would cause it to fail completely in combination with zcoord.

Gary