
echo

start h2o-occup-2

memory 1000 mb

geometry units au noautosym noautoz
 O  0.00000000     0.00000000     0.23766060
 H -1.43910775     0.00000000    -0.89373030
 H  1.43910775     0.00000000    -0.89373030
end

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

occup 
 6 5 # alpha and beta occupancy
 1.0  1.0
 1.0  1.0
 1.0  1.0
 1.0  1.0
 0.5  1.0
 0.5 
end

dft
 print "final vectors analysis"
 odft
 xc xpbe96 cpbe96
end
task dft 
