Abstract
In this work, we present the core-valence separation (CVS) approximation applied to unitary coupled-cluster (UCC) theory for the calculation of core-excited states and the simulation of x-ray absorption spectroscopy (XAS). Excitation energies and oscillator strengths of small- to medium-sized organic molecules have been computed using the second-order and extended second-order UCC schemes (CVS-UCC2 and CVS-UCC2-x) as well as the third-order scheme (CVS-UCC3). All results are compared to the corresponding algebraic-diagrammatic construction methods and experimental data. The agreement between CVS-UCC and experimental data demonstrates its potential as a new approach for the calculation of XAS.
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