SpectrumWidget: Switch excited energies to atomic units #65
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danielhollas
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There was a missing conversion factor from a.u. to eV so the intensity was off by 27x.Note, the actually fix was merged in #69. I am keeping this one open, since this one also contains a switch from eV to a.u. as basic units, which we probably want to do at some point.
We now generate the same output as a script from photoxrepo. We should also test against Newton-X, I've opened a separate issue #67.
Theodore and SHARC does not seem to produce absolute cross sections.