New user needing help with NWChem

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Gets Around

6:23:42 AM PDT - Tue, Aug 26th 2014
You can use contrib/parsers/nw_spectrum.py to generate data for plotting like this: python nw_spectrum.py < nwchem-logfile.log > data.dat There are a number of adjustable options if you read the code in nw_spectrum.py, but the defaults will produce something that looks OK. Then just plot the output data with your favorite plotting system. Here's a quick crude image from gnuplot: http://www.sciencemadness.org/cc/uvvis.png