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ispg-group / aiidalab-ispg

ATMOSPEC: ab initio UV/vis spectroscopy for everyone
MIT License
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Fix spectrum weighting for MD-sampled geometries #229

Closed danielhollas closed 5 months ago

danielhollas commented 6 months ago

While we were correctly scaling the spectrum for multiple conformers when we were optimizing them (and subsequently do Wigner sampling) and thus getting their relative Gibbs energies, we did not scale correctly if we did not do the optimization. This would be a typical case when doing MD sampling and then uploading the samples to Atmospec.

danielhollas commented 5 months ago

@mbarnfield63 please take a quick look, this should be the fix the order-of-magnitude error in your PI+GLE spectrum intensities.