Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.4c00835
Abstract: X-ray photoelectron spectroscopy (XPS) is a powerful experimental technique for probing the electronic structure of molecules and materials; however, interpreting XPS data requires accurate computational methods to model core-ionized states. This work proposes and benchmarks… read more here.
Keywords: core; ionization energies; generalized active; core ionization ... See more keywords
On the Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00568
Abstract: A thorough study of the performance of delta-coupled-cluster (ΔCC) methods for calculations of core-ionization energies for elements of the first long row of the periodic table is reported. Inspired by the core-valence separation (CVS) scheme… read more here.
Keywords: ionization energies; core ionization; delta coupled; performance delta ... See more keywords