An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets

Johanna P. Carbone, Lan Cheng, Rolf H. Myhre, Devin Matthews, Henrik Koch, Sonia Coriani*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

Abstract

An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3, and CCSDT in computing selected Oxygen, Carbon, and Nitrogen K-edge (vertical) core excitation and ionization energies within a core-valence separated scheme in the molecules water, ammonia, and carbon monoxide. Complete basis set limits for the excitation energies have been estimated via different basis set extrapolation schemes. The importance of scalar relativistic effects has been established within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e).

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
Number of pages21
Volume79
PublisherElsevier
Publication date2019
Pages241-261
Chapter11
DOIs
Publication statusPublished - 2019
SeriesAdvances in Quantum Chemistry
ISSN0065-3276

Keywords

  • Benchmark
  • Core excitations
  • X-ray absorption
  • Coupled cluster

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