Data for "High-Order Response Functions with Duschinsky Coupling and Finite Temperature: Application to Two-Dimensional Resonance Raman Spectroscopy"

This dataset contains the data as well as the code to create the data presented in the manuscript: "High-Order Response Functions with Duschinsky Coupling and Finite Temperature: Application to Two-Dimensional Resonance Raman Spectroscopy". The following files contain the data and the code to create the data presented in: Fig. 2: models_linear_spectra.py Fig. 3: 2DRR.py, 2D_model_1displaced_1K.npy, 2D_model_2largedisplaced_1K.npy, 2D_model_duschinsky_1K.npy, transform_response_model.py Fig. 4: opt_s0_naph_PBE0.hess, opt_s1_naph_PBE0.hess, Naphthalene_linear_spectra.py, experimental_reference.txt Fig.5, Fig. 6: opt_s0_naph_PBE0.hess, opt_s1_naph_PBE0.hess, 2DRR.py, naphthalene_response_pbe0_293_dho.npy, naphthalene_response_pbe0_293_noduschinsky.npy, naphthalene_response_pbe0_293.npy, transform_response_naphthalene.py The data of the experimental reference data were taken from [https://doi.org/10.1139/v57-152, https://doi.org/10.5194/essd-5-365-2013].