theory not specified dplot


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Forum Vet
Please move the task scf line before the dplot input section.

...
scf
 vectors output geo.movecs
end
task scf

dplot
 TITLE NAPQI
 vectors geo.movecs
  LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
 spin total
 gaussian
 output napqi.cube
end

task dplot