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Calibration calculations of XAS spectra between the TP-DFT and complex CCSD, TD-DFT response theory approaches applied to fluorinated ethylene derivatives and water clusters
(Molecular Physics Department)
Over the years, many different techniques to simulate XAS spectra have been developed, such as, static exchange (STEX), the Bethe-Salpeter equation in different approximations, the excited-state-core hole approach (XCH), the transition potential approach and the complex propagator response theory. These rely on different approximations making it important to establish their accuracy.
The TP-DFT approach is computationally fast and applicable also to large systems. The complex CCSD response theory approach is very accurate but too computationally demanding so it can be applied only for small simple reference systems. In this work it will be presented the calibration calculations of XAS spectra comparing the transition potential density functional theory approach (TP-DFT) and the complex CCSD, TD-DFT response theory applied to the six fluorinated ethylene derivatives, water dimer and water trimers with different local H-bonding environment.