
echo
start h2o_core_hole

memory 1000 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

occup  # single determinant (core-hole)
 6 6
 1.0 0.0
 1.0 1.0
 1.0 1.0
 1.0 1.0
 1.0 1.0
 0.0 0.0
end

dft
 odft
 mult 1
 xc beckehandh
end
task dft
