From NWChem
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| 10:33:08 AM PDT - Mon, Aug 19th 2013 |
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I have been using NWChem to image orbitals in the Gaussian Cube format that I then image in Vesta. I'm a little confused about what the raw numbers that go into the Cube file are. I thought that it was charge density; however, what I get is a file with both positive and negative numbers. Since charge density can't be negative, I am not sure what I am looking at. Could anyone tell me exactly what goes into the cube file? These are for DFT calculations where my dplot section looks like this:
dplot
gaussian
title monomer_4ang1
output monomer_4ang1.cube
vectors C70.movecs
orbitals view;1;211
LimitXYZ
-7.5 7.5 150
-7.5 7.5 150
-8.5 8.5 170
end
The orbitals look reasonable in Vesta, they just have positive and negative lobes. I would be grateful for any explanation of what NWChem is outputting here. Thanks in advance for any advice.
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