Thanks for your prompt reply Sean,
Do I need to add this additional nofield step at every polarization x, y and z?
Would the method work after a tddft optimization such as below?
tddft
nroots 10
notriplet
civecs
target 5
targetsym a
grad
root 5
end
end
task tddft optimize
What is the difference between the two calculations? Does the gradient calculation produce a spectrum near the vertical excitation while the other at the equilibrated state?
As for the visualization, would something like this work:
unset rt_tddft:*
rt_tddft
tmax 200.0
dt 0.2
load density water.dmat
tag "ref"
print dipole
end
task dft rt_tddft
unset rt_tddft:*
rt_tddft
tmax 200.0
dt 0.2
load density water.dmat
tag "kick_x"
print dipole
field "kick"
type delta
polarization x
max 0.0001
end
excite "system" with "kick"
end
visualization
tstart 0.0
tend 200.0
treference 0.0
dplot
end
task dft rt_tddft
What FFT utility would you use for the fourier transform?
Thanks for all your help
