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Spectroscopies that probe electronic excitations from core levels intounoccupied orbitals, such as X-ray absorption spectroscopy and electron energyloss spectroscopy, are widely used to gain insight into the electronic andchemical structure of materials. To support the interpretation of experimentalspectra, we assess the performance of a first-principles approach that combineslinear-response time-dependent density (TDDFT) functional theory with the$\Delta$~self\nobreakdash-consistent field ($\Delta$SCF) approach. Inparticular, we first use TDDFT to calculate the core-level spectrum and thenshift the spectrum such that the lowest excitation energy from TDDFT agreeswith that from $\Delta$SCF. We apply this method to several small molecules andfind encouraging agreement between calculated and measured spectra.

Combining time-dependent density functional theory and the $\Delta$SCF approach for accurate core-electron spectra