start waterexcit

memory stack 600 mb heap 200 mb global 800 mb    # set memory requirements

geometry units angstroms print xyz autosym
O        1.7100447595      1.9321888576      0.0000000000
H        2.6800447595      1.9321888576      0.0000000000
H        1.3867149478      2.3014573028      0.8366592187
end

basis spherical
  *  library cc-pVDZ # Use the same basis set for all elements
end

dft
 xc b3lyp
 direct
end

task dft optimize # Do a geometry optimization 

basis spherical   # Use a different basis set for the TD-DFT calculation
  *  library aug-cc-pVDZ
end

tddft             # Input for calculating excitation energies
 nroots 5
 notriplet
 target 1
end

task tddft energy # Calculate excitation energies