title: Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.
abstract: We report the efficient implementation of a two-component time-dependent density functional theory proposed by Wang et al. (Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103) that accounts for spin-orbit effects on excitations of closed-shell systems by employing a noncollinear exchange-correlation kernel. In contrast to the aforementioned implementation, our method is based on two-component effective core potentials as well as Gaussian-type basis functions. It is implemented in the TURBOMOLE program suite for functionals of the local density approximation and the generalized gradient approximation. Accuracy is assessed by comparison of two-component vertical excitation energies of heavy atoms and ions (Cd, Hg, Au(+)) and small molecules (I2, TlH) to other two- and four-component approaches. Efficiency is demonstrated by calculating the electronic spectrum of Au20.
authors.affiliation: Institut für Physikalische Chemie, Karlsruher Institut für Technologie , Kaiserstraße 12, 76131 Karlsruhe, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Kühn
authors.affiliation: Institut für Physikalische Chemie, Karlsruher Institut für Technologie , Kaiserstraße 12, 76131 Karlsruhe, Germany.|Institut für Nanotechnologie, Karlsruher Institut für Technologie , Postfach 3640, 76021 Karlsruhe, Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Weigend