Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines

We have introduced a new approach for the calculation of the shake-up structures of molecular photoelectron spectra, based on the combination of time-dependent density functional theory (TD-DFT) and equivalent core hole (or Z+1) approximation. The method, suitable for large molecules, has been applied to compute the complex shake-up states associated with the carbon 1s X-ray photoelectron spectroscopy (XPS) of metal-free and nickel phthalocyanines (H2Pc and NiPc, respectively). A similar satellite profile emerges for both molecules.