Understanding Gaussian Cube file output by NWChem

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3:47:36 PM PDT - Mon, Aug 19th 2013
Quote:Kpelzer Aug 19th 2:22 pm Thanks Edoapra. So the numbers currently being output in the cube file are simply the square roots of the density at each point (times a factor of +/- 1)? No, the correspondence is not so direct. Here is the formula for the charge density $ρ(r)$ in term of the orbitals $ψ a (r)$
Edited On 3:51:17 PM PDT - Mon, Aug 19th 2013 by Edoapra

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