Correction: Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods

Abstract

Correction for ‘Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods’ by Daniel R. Nascimento et al., Phys. Chem. Chem. Phys., 2022, 24, 14680–14691, https://doi.org/10.1039/D2CP01132H.

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The authors would like to include 3 additional references in the last paragraph of column 1 on page 14686. The original sentence reads as follows:

“This simplified approach is equivalent to the pseudo-wavefunction formulation of LR-TDDFT (PWF-TDDFT) proposed originally in the context of derivative couplings between Hartree-Fock excited states¹⁷⁶ and spin-flip TDDFT states,¹⁷⁷ then generalized to LR-TDDFT states.^178,179”

This should be changed to the following text, where the new references are added as 188, 189 and 190:

“This simplified approach is equivalent to the pseudo-wavefunction formulation of LR-TDDFT (PWF-TDDFT) proposed originally in the context of derivative couplings between Hartree-Fock excited states¹⁷⁶ and spin-flip TDDFT states,¹⁷⁷ then generalized to LR-TDDFT states.^{178,179,188–190”}

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

References

188 Z. Li and W. Liu, First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels, J. Chem. Phys., 2014, 141(1), 014110.

189Z. Li, B. Suo and W. Liu, First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels, J. Chem. Phys., 2014, 141(24), 244105.

190 Z. Wang, C. Wu and W. Liu, NAC-TDDFT: Time-dependent density functional theory for nonadiabatic couplings, Acc. Chem. Res., 2021, 54(17), 3288–3297.

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