Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 12, Pages 5341-5348Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct400743r
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Funding
- Carl Zeiss Foundation
- TURBOMOLE GmbH
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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 (I-2, TlH) to other two- and four-component approaches. Efficiency is demonstrated by calculating the electronic spectrum of Au-20.
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