theory not specified dplot


Just Got Here
Hello!

I am trying to run dplot to generate .cube files, but I keep getting an error which says 'theory not specified' and I do not know how to fix it. Here is the input file I am using, I took the example for charge density from the documentation and then just changed names of files etc, but I still get the error.

start
echo
geometry
load geo-027.xyz
end
basis
H  library 6-31G*
B library 6-31G*
C library 6-31G*
Cl library 6-31G*
O library 6-31G*
N library 6-31G*
S library 6-31G*
Br library 6-31G*
end
scf
vectors output geo.movecs
end
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 scf
task dplot

Thanks in advance for any help!

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

Just Got Here
Thank you Edoapra, that seems to be working now.


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