Time-dependent DFT: Excitation Energies, (Hyper) Polarizabilities
Excitation energies, frequency-dependent (hyper) polarizabilities, Van der Waals dispersion coefficients, higher multipole polarizabilities, Raman scattering intensities and depolarization ratios of closed-shell molecules are all available in ADF [71,72] as applications of time-dependent DFT (TDDFT) ; see [73] for a review.
New in ADF2004.01 is the calculation of circular dichroism (CD) spectra, and the calculation of the optical rotation (dispersion).
The input description for these properties is split in three parts: (a) general advice and remarks, (b) excitation energies, and (c) frequency-dependent (hyper) polarizabilities and related properties.
General remarks on the use of the TDDFT Response and Excitation functionalityExcitation Input
Applications of the Excitation feature in ADF
Input description for the Response functionality
Analysis options for TDDFT implementation (excitation energies and polarizabilities)
