title "Water TD-PBE0 absorption spectrum"
echo
scratch_dir ./scratch
permanent_dir ./perm

start water

##
## aug-cc-pvtz / pbe0 optimized
##
## Note: you are required to explicitly name the geometry
##
geometry "system" units angstroms nocenter noautoz noautosym
  O     0.00000000    -0.00001441    -0.34824012
  H    -0.00000000     0.76001092    -0.93285191
  H     0.00000000    -0.75999650    -0.93290797
end

## Note: We need to explicitly set the "active" geometry even though there is only one geom.
set geometry "system"

## All DFT and basis parameters are inherited by the RT-TDDFT code
basis
 * library 6-31G
end

dft
 xc pbe0
end

## Compute ground state of the system
task dft energy

##
## Now, we compute an x, y, and z kick simulation, which we give separate "tags" for post-processing.  W$
##

unset rt_tddft:*
rt_tddft
  tmax 200.0
  dt 0.2

  tag "kick_x"

  field "kick"
    type delta
    polarization x
    max 0.0001
  end

  excite "system" with "kick"
 end
task dft rt_tddft

unset rt_tddft:*
rt_tddft
  tmax 200.0
  dt 0.2

  tag "kick_y"

  field "kick"
    type delta
    polarization y
    max 0.0001
  end

  excite "system" with "kick"
 end
task dft rt_tddft

unset rt_tddft:*
rt_tddft
  tmax 200.0
  dt 0.2

  tag "kick_z"

  field "kick"
    type delta
    polarization z
    max 0.0001
  end

  excite "system" with "kick"
 end
task dft rt_tddft