Predicting and Understanding Spectroscopic Properties

ADF is a popular tool to simulate, predict and understand magnetic, electric, optical and vibrational spectra, from NMR to X-ray. The combination of relativistic electronic structure treatments and Slater type orbitals with the correct asymptotic behavior yield accurate spectroscopic property predictions with DFT, in particular for transition metals and heavy elements. Ligand field DFT (LFDFT) can deal with near-degeneracy in open-shell d- and f-elements with good predictions for luminescence (e.g. lanthanides for solid state lighting) and XANES/NEXAFS (e.g. transition metal catalysts and actinides).

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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