File: input_example_lrccs

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madness 0.10.1~gite4aa500e-10
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# Rename this file to input
# run lrccs from the MADNESS/src/examples/ directory 

dft
 xc hf
 econv 1.e-5
 dconv 1.e-4
end

cc2
 thresh 3D 1.e-4
 tda econv hard 1.e-4
 tda dconv hard 1.e-3
 tda guess dipole+
end

geometry
 he 0.0 0.0 0.0
end

plot
 plane x1 x2
 origin 0.0 0.0 0.0
 zoom 1.0
end