From structure to spectrum

• Build molecule

  • xyz-coordinates

  • SMILES string -> optimize -> visualize

• SCF

  • method, basis, ...

  • Visualize MOs, energies, ...

• Property calculation

  • UV/vis

  • XAS

    • CVS

  • Vibrations, XES, ...

  • (Semi)automated number of states

    • energy interval

    • percentage of #virtual

• Analysis

  • Print E, I, main amplitudes, ...

  • Plot spectrum

  • NTOs

Construct workflow such that it can (in principle) be looped over. Example: compare SMILES to xyz.