LR-TDDFT of excited state


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Thank you Sean for the clear explanation. Meanwhile I have some troubles with the rotate_fft.py script:
I cannot use it together with fft1d.m as suggested in the H20 example. The command below,
octave -q fft1d.m < x.dat | rotate_fft.py > xw.dat
produces the error:
error: fft1d.m: A(I): index out of bounds; value 1 out of bound 0
error: called from
   fft1d.m at line 41 column 7

While octave -q fft1d.m x.dat > xw.dat works fine, and trying to do the rotate on the resulting file xw,dat also does not work
rotate_fft.py xw.dat > xw_rot.dat