Molecular Response Properties Calculated and Analyzed Using Static and Time-Dependent DFT

摘要

Computations of static and frequency-dependent properties of closed-shell molecules are considered. Among the topics that are discussed are analyses of nonlinear optical properties by with the help of localized orbitals, the embedding of such analysis tools in computations with spin-orbit coupling, and the computation of frequency-dependent magnetic response. The formalism to calculate frequency-dependent molecular properties within the framework of time-dependent density functional theory (TD-DFT) is summarized.