Predicting and Understanding Spectroscopic Properties

ADF is a popular tool to predict and understand magnetic, electric, optical and vibrational spectra, from NMR to X-ray. The combination of relativistic Hamiltonians and Slater orbitals with the correct asymptotic behavior yield accurate spectroscopic property predictions with DFT, in particular for transition metals and heavy elements. The semi-empirical DFTB and MOPAC modules allow for much faster spectra calculations for large molecules.

Non-linear optical properties with ADF: TPA, THG

Selected spectroscopic properties

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