| 3:54:50 PM PST - Mon, Feb 3rd 2014 |
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Hello all,
I'm a rather new user of NWChem, and am after the electron density as a function of position, as I understand it the dplot task is what I'm after, and after testing it out it seems to give the values i want, I just need some insight into the output files contents.
If I'm reading things right it's a InsightII density file, and I understand what each of the 5 lines at the top are, but in what order are the XYZ values iterated through for the density components? (I want/need to integrate the density over the position, and would like to be certain about how the grid points line up before trying things)
anyone have any idea? I've looked up the InsightII (and gaussian cube) file formats but they don't seem to be very clear on the descriptions I've found
any help or suggestions would be greatly appreciated
thanks,
Jeffery Perkins
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