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Reference Energies for Non-Relativistic Core Ionization Potentials.

Antoine Marie1, Loris Burth1, Pierre-François Loos1

  • 1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, Toulouse 31062, France.

Journal of Chemical Theory and Computation
|June 24, 2026
PubMed
Summary
This summary is machine-generated.

Accurately predicting core ionization potentials (IPs) is challenging. This study establishes a theory-based benchmark using full configuration interaction to assess approximate methods, disentangling correlation and relaxation effects for reliable computational chemistry.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Electronic Structure Theory

Background:

  • Core electrons provide site-specific information crucial for X-ray photoelectron spectroscopy.
  • Predicting core ionization potentials (IPs) theoretically is complex due to orbital relaxation, electron correlation, and relativistic effects.
  • Previous assessments relied on experimental data, entangling various error sources and hindering evaluation of theoretical methods.

Purpose of the Study:

  • To establish a consistent, theory-based benchmark for core IPs.
  • To provide chemically accurate reference data for developing and validating computational methods.
  • To enable systematic theory-versus-theory comparisons to isolate correlation and relaxation effects.

Main Methods:

  • Computed 84 nonrelativistic core IPs (73 second-row, 11 third-row) using the core-valence separation approximation.
  • Employed the full configuration interaction (FCI) level of theory.
  • Utilized large correlation-consistent basis sets (aug-cc-pCVXZ) with tight-core and diffuse functions.

Main Results:

  • Generated theoretical best estimates for core IPs within a fixed finite basis set.
  • Created a dataset enabling disentanglement of correlation and relaxation effects from other physical contributions.
  • Assessed the performance of approximate methods like equation-of-motion coupled-cluster and G0W0.

Conclusions:

  • The FCI benchmark provides a reliable reference for evaluating theoretical methods for core IPs.
  • This work facilitates a clearer understanding of the accuracy of various computational approaches.
  • The established benchmark aids in the development of more precise theoretical tools for electronic structure calculations.