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Extended Configuration-Interaction Singles Method with Core/Valence Separation (XCIS-CVS): Core-Level Spectra of

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|November 19, 2025
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Extended configuration-interaction singles (XCIS) with core/valence separation (CVS) accurately models excited states in open-shell molecules. This method overcomes spin contamination issues, providing semiquantitative agreement with experimental X-ray transition data.

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Area of Science:

  • Quantum Chemistry
  • Computational Spectroscopy
  • Electronic Structure Theory

Background:

  • Core-to-valence transitions probe valence virtual orbitals, crucial for open-shell systems with degenerate frontier orbitals.
  • Standard methods like time-dependent density functional theory struggle with spin contamination in open-shell excited state calculations.
  • Restricted open-shell Hartree-Fock based configuration interaction singles (ROHF-CIS) often yields inaccurate results due to spin contamination.

Purpose of the Study:

  • To implement and apply the Extended Configuration-Interaction Singles (XCIS) method with the core/valence separation (CVS) approximation.
  • To accurately model spin-pure excited states and core-to-valence transitions in open-shell molecules.
  • To assess the performance of XCIS-CVS for simulating X-ray transitions in 3d transition metal complexes.

Main Methods:

  • Implementation of the Extended Configuration-Interaction Singles (XCIS) wave function ansatz.
  • Incorporation of the core/valence separation (CVS) approximation to focus on relevant orbitals.
  • Application to simulate K-edge and pre-edge X-ray transitions in various open-shell systems.

Main Results:

  • The XCIS method effectively eliminates spin contamination present in ROHF-CIS calculations.
  • XCIS-CVS provides improved accuracy for excited states compared to standard CIS methods.
  • Simulated K-edge and pre-edge orbital splittings for 3d transition metal complexes show semiquantitative agreement with experimental data.

Conclusions:

  • XCIS-CVS is a robust and accurate method for studying excited states and spectroscopic transitions in open-shell systems.
  • The method successfully addresses the limitations of single-excitation theories for challenging open-shell molecules.
  • XCIS-CVS offers a reliable computational tool for interpreting X-ray spectroscopy of transition metal complexes.