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  3. Fr-to Δscf: A Robust And Systematic Framework For Core Excitations.
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  3. Fr-to Δscf: A Robust And Systematic Framework For Core Excitations.

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FR-TO ΔSCF: A Robust and Systematic Framework for Core Excitations.

Langyuan Qin1, Bingbing Suo1

  • 1Institute of Modern Physics, Shaanxi Key Laboratory of Theoretical Physic Frontiers, Northwest University, Xi'an 710069, P. R. China.

Journal of Chemical Theory and Computation
|April 27, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

We developed a new core-level excited states method using transition orbitals (TOs) for better accuracy. This freeze-and-release approach improves excitation energy calculations efficiently.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Core-level excited states are crucial for understanding chemical processes.
  • Accurate calculation of these states is computationally demanding.
  • Existing methods face challenges with orbital relaxation and convergence.

Purpose of the Study:

  • To present a robust ΔSCF scheme for core-level excited states.
  • To improve the accuracy and reliability of excitation energy calculations.
  • To offer a computationally efficient alternative to existing methods.

Main Methods:

  • A freeze-and-release (FR) optimization strategy using transition orbitals (TOs).
  • Constraining TOs from subspace projected Tamm-Dancoff approximation (TDA) calculations.
  • A two-stage process: freezing TOs for relaxation, then releasing them for final optimization.

    • Main Results:

    • Improved excitation energies compared to iterative vector interaction TDA (iVI TDA).
    • Computational cost comparable to ground-state SCF calculations.
    • More reliable convergence than conventional maximum overlap method-type (MOM-type) schemes.

    Conclusions:

    • The FR-TO procedure provides a physically motivated and systematic framework for core-level ΔSCF.
    • It enhances accuracy and reliability, especially for complex systems.
    • Offers a cost-effective approach for core-level excited state calculations.