LR-TDDFT of excited state


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This is not normal. That part of the rotate_fft script is just checking the data that you are inputing, so if you are getting that error message, something has gone wrong with the previous steps. Have you looked at your time-dependent dipole moment to check that it looks reasonable? Have you looked at the output of fft1d.m to see if that looks reasonable? For the example input I provided above, I am able to run both fft1d.m and rotate_fft.py without issue, have you been able to do the same?