Negative Values in E_DENSITY_CUBE Files
Brian Day
22b... at gmail.com
Wed Jun 27 19:20:00 UTC 2018
I'm trying to generate .cube files of the electron density (probability
density). I am using the following lines in my input files (also attached):
&PRINT
&MO_CUBES
NHOMO -1
NLUMO -1
&END MO_CUBES
&E_DENSITY_CUBE
&END E_DENSITY_CUBE
&END PRINT
I have noticed in the .cube file for the electron density (also attached),
there are a number of values which are negative. Is this due to a numerical
evaluation, or is there another reason for this that anyone is aware of?
The negative values seem to range from -1e-18 to -1e-14, and the positive
values seem to range from 1e-18 to 1e-9. Any help would be greatly
appreciated!
Thanks and Regards,
Brian
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