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).
Starting from the ADF2005.01 version it is possible to calculate excitation energies for open-shell systems with TDDFT, including spin-flip excitation energies. New in ADF2005.01 is the possibility to use time-dependent current-density functional theory (TDCDFT).
New in ADF2006.01 is the possibility to calculate excitation energies for closed-shell molecules including spin-orbit coupling.
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
Excitation energies for open-shell systems
Spin-flip excitation energies
Core Excitation energies
Excitation energies and Spin-Orbit coupling
Resonance Raman
Resonance Raman for several excited states
Restrictions: (avoided) crossings between excited-states
Restrictions: results not trustworthy for higher excited states
Advanced Restarts
Resonance Raman Input options
Applications of the Excitation feature in ADF
Input description for the Response functionality
Analysis options for TDDFT implementation (excitation energies and polarizabilities)
Time-dependent Current DFT
