Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE

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• 作者：Michael K眉hn ; Florian Weigend
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：December 10, 2013
• 年：2013
• 卷：9
• 期：12
• 页码：5341-5348
• 全文大小：304K
• 年卷期：v.9,no.12(December 10, 2013)
• ISSN：1549-9626

文摘

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鈥搊rbit effects on excitations of closed-shell systems by employing a noncollinear exchange鈥揷orrelation 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.