unset *
scratch /test_water/scratch
permanent /test_water/perm
start test_water
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
set geometry "system"
basis
* library 6-31G
end
dft
xc pbe0
direct
vectors output wplot.movecs
end
task dft energy
unset dplot: *
dplot
title plotplotplot
vectors wplot.movecs
limitXYZ
-5.0 5.0 10
-5.0 5.0 10
-5.0 5.0 10
spin total
gaussian
end
task dplot
unset dplot: *
dplot
title test_water
vectors wplot.movecs
limitXYZ
-5.0 5.0 10
-5.0 5.0 10
-5.0 5.0 10
spin total
gaussian
end
rt_tddft
tmax 5.0
dt 0.2
load vectors wplot.movecs
tag "kick_x"
field "kick"
type delta
polarization x
max 0.0001
end
excite "system" with "kick"
visualization
tstart 0.2
tend 3.0
dplot
end
end
task dft rt_tddft