Hi Silvio,
This should work. Here's a small closed shell example that works:
echo
start 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
occup
6 0
2.0
2.0
2.0
2.0
1.0
1.0
end
dft
xc b3lyp
vectors output occup1.mos
end
task dft
dft
xc b3lyp
vectors input occup1.mos
noscf
end
task dft
unset rt_tddft:*
rt_tddft
load vectors occup1.mos
tmax 200.0
dt 0.2
nrestarts 0
tag "kickx"
print dipole
field "kick"
type delta
polarization x
max 0.001
end
excite "system" with "kick"
end
task dft rt_tddft
Here's an occup example for an open shell:
occup
6 6
1 1
1 1
1 1
1 1
1 0
0 1
end
Let us know or email me directly at niri.govind@pnnl.gov if there are any issues.
Best,
Niri Govind
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