gaussian cubes with multiple orbitals


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Forum Vet
Domingos,
You can plot densities resulting from the contribution of multiple orbitals.
The example below (a slightly modified version of what appears in the NWChem documentation)
shows how to do it

start n2
geometry
 n  0 0   0.53879155
n 0 0 -0.53879155
end
basis; n library cc-pvdz;end
scf
vectors output n2.movecs
end
dplot
 TITLE HOMO
vectors n2.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
orbitals density; 2; 7 8
output homopluslumo.grd
end
task scf
task dplot