TDDFT Riboflavin Comparison

This guide simulates comparing a measured UV/VIS spectrum against broadened TDDFT oscillator strengths. The synthetic TDDFT references can later be replaced by NWChem, ORCA, Gaussian, or another quantum chemistry workflow.

python -m lux.experiments td-dft-riboflavin --json

from lux.matching import match_spectrum
from lux.pipeline import process_absorbance

processed = process_absorbance(wavelengths_nm, sample_counts, blank_counts, dark_counts)
matches = match_spectrum(processed.calibrated, broadened_tddft_library)