Understanding Gaussian Cube file output by NWChem


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Forum Vet
Kenley,
NWChem is outputting the orbitals values, not the charge densities.
To get the density corresponding to the orbitals # 117 you selected (i.e. the squared value of the orbital),
you need to replace "orbitals view" with "orbitals density", e.g.

orbitals density;1;211