Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study

G. Fronzoni, M. Stener, P. Decleva, F Wang, T. Ziegler, E. van Lenthe, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

The recent time-dependent density functional theory approach within the two-component zero order relativistic approximation implemented in the ADF code has been modified in order to treat core electron excitations. The method has been applied to the calculation of the Ti 2p (L
Original languageEnglish
Pages (from-to)56-63
JournalChemical Physics Letters
Volume416
Issue number1-3
DOIs
Publication statusPublished - 2005

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