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Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach.

Dávid Mester1,2,3, Mihály Kállay1,2,3

  • 1Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary.

Journal of Chemical Theory and Computation
|March 18, 2026
PubMed
Summary
This summary is machine-generated.

Accurate core-level ionization potentials (IPs) are calculated using efficient second-order methods like iterative algebraic-diagrammatic construction [ADC(2)] and configuration interaction singles with perturbative second-order correction [CIS(D)]. These methods enable precise IP calculations for extended molecular systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Accurate calculation of core-level ionization potentials (IPs) is crucial for understanding chemical processes.
  • Existing methods often face computational challenges for extended molecular systems.

Purpose of the Study:

  • To develop and assess efficient second-order methods for accurate core-level IP calculations.
  • To combine core-valence separation (CVS) with iterative ADC(2) and CIS(D) methods.
  • To extend these methods to double-hybrid (DH) functionals.

Main Methods:

  • Implementation of core-valence separated iterative algebraic-diagrammatic construction [CVS-IP-ADC(2)] and configuration interaction singles with perturbative second-order correction [CVS-IP-CIS(D)].
  • Combination with spin-scaling techniques and double-hybrid functionals.
  • Efficient implementation with practically cubic scaling computational cost.

Main Results:

  • The proposed methods exhibit favorable scaling, enabling calculations for extended systems.
  • Iterative treatment of double excitations is essential, highlighting the utility of DH functionals.
  • SOS0-PBE0-2/CVS-IP-ADC(2) shows high competitiveness with more expensive coupled-cluster methods.
  • Second-order correction adds negligible computational overhead.

Conclusions:

  • The developed CVS-IP-ADC(2) and CVS-IP-CIS(D) methods provide accurate and efficient calculations of core-level IPs.
  • The integration with DH functionals is seamless and enhances accuracy.
  • These methods are suitable for accurate computational studies of extended molecular systems.