LR-TDDFT of excited state

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6:36:40 AM PST - Sat, Nov 23rd 2019
Once the calculaton is finished, how would you amend these commands to include the reference without the field? Extracting the x-dipole moment for the x-kick: nw_rtparse.py -xdipole -px -tkick_x input.nwo > x.dat FT for x polarization: fft1d -d50 -z -p50000 < x.dat \| rotate_fft > xw.dat