UVspecgen is a simple python code that takes in vertical peaks and oscillator strengths from TD-DFT calculations and generates UV-visible spectrum plots. Peaks are broadened numerically with 3000 points using a Lorentzian function.
- SAMPLE-excitations.txt
- a .txt file with excitation energies in eV
- SAMPLE-osc.txt
- a .txt file with corresponding oscillator strengths