Understanding Gaussian cube output of total density using DPLOT
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Forum Vet
3:21:23 PM PDT - Thu, Oct 17th 2013
Integration volume
Kenley,
Does your MATLAB code include the integration volume?
In your case, the integration volume is
(15./150.)^2*(33./330.)/(.529177)^3=.0067483
If you multiply .0067483*60,000 you get 405, that is not so far off your 421 number of electrons.