Why the cube files include negative values?

Zhendong Guo zhendon... at gmail.com
Wed Mar 4 12:14:12 UTC 2015

Dear Everyone
   I check the output .cube files and find that negative values are
As we know that the cube files show the distribution of electron density
but the electron density should be positive. So I feel very puzzled. Could
you kindly give me some explanation ?

P.S. I guess one possible reason is that the data in the cube files is for
the wavefunction not for the electron density.


Zhendong Guo
Phone: +41786943316
Email:  zhendon... at gmail.com
            zhendo... at epfl.ch
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