LR-TDDFT of excited state


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One possibility is

run:
nw_rtparse.py -xdipole -px -tkick_x input.nwo > x.dat

then:
nw_rtparse.py -xdipole -px -tref input.nwo > refx.dat

then:
paste x.dat refx.dat | tail -n <number of data points> | awk '{print $1,$2-$4}' > corrected_x.dat


The top of the x.dat/refx.dat files should tell you how many data points you have. You should then be able to feed the corrected_x.dat file into the fft1d utility. You can repeat the same for the other polarizations, e.g.

run:
nw_rtparse.py -xdipole -py -tkick_y input.nwo > y.dat

then:
nw_rtparse.py -xdipole -py -tref input.nwo > refy.dat

then:
paste y.dat refy.dat | tail -n <number of data points> | awk '{print $1,$2-$4}' > corrected_y.dat


The point is just that you want to subtract the no-field propagated dipole from the field propagated dipole at each time step before doing the FT.