 The paper discusses the use of theoretical methods to predict the spectra of lesurgic acid diethylamide, LSD, including infrared, IR, nuclear magnetic resonance, NMR, ultraviolet visible, UV vis, and mass spectrometry, MS, spectra. The authors compare these predictions with experimental data and find good agreement. They also describe how they use the optimized structures to calculate the energy difference between the ground and excited state of LSD, which allows them to reproduce the observed band positions in the UV vis spectrum. Finally, they validate their results by comparing the predicted spectra of LSD with those of other LSD analogs. This article was authored by Jelikadzodik, Dejan Milankovic, Milika Markovic, and others.