A systematic coupled cluster benchmark finds that aug-cc-pVTZ class basis sets are adequate for low-energy K-edge core excitations in small molecules, and that CCSDT plus scalar relativity reproduces core ionization energies within about 0.3 eV of experiment.
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An analysis of the performance of coupled cluster methods for core excitations and core ionizations using standard basis sets
A systematic coupled cluster benchmark finds that aug-cc-pVTZ class basis sets are adequate for low-energy K-edge core excitations in small molecules, and that CCSDT plus scalar relativity reproduces core ionization energies within about 0.3 eV of experiment.