Alexx
You can get a DFT solution with spherically averaged occupation by using a high symmetry point group, plus enforcing fractional occupation (either using the smear or fon keywords. Here are the two related input files
title "O atom spherical average using the smear keyword"
start o_atom_smear
geometry
O 0.0 0.0 0.0
symmetry oh
end
basis
O library aug-cc-pvtz
end
dft
smear 1d-6
grid fine
convergence energy 1d-9
end
task dft
title "O atom spherical average using the fon keyword"
start o_atom_fon
geometry
O 0.0 0.0 0.0
symmetry oh
end
basis
O library aug-cc-pvtz
end
dft
fon partial 3 electrons 4 filled 2
grid fine
convergence energy 1d-9
end
task dft
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