title "h2o b3lyp + disp and b3lyp without"

echo
start h2o-b3lyp-disp

memory 500 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

dft
  xc b3lyp
  disp vdw 2
end
task dft freq

dft
  xc b3lyp
  disp off
end
task dft energy
