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. 2021 Aug 23;155(8):084801. doi: 10.1063/5.0055522

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© 2021 Author(s).

All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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FIG. 15. — Carbon K-edge spectra of adenine obtained using (a) LR-TDDFT with the CAM-B3LYP functional³⁸⁹ vs (b) state-specific ROKS calculations using the SCAN functional. All calculations used a mixed basis set consisting of aug-cc-pCVTZ³⁹⁰ on the core-excited atom and aug-cc-pVDZ^391,392 on all other atoms. The LR-TDDFT calculations require a 10.4 eV shift to align the low-energy edge of the calculated spectrum with experiment,³⁹³ whereas the ROKS spectrum is unshifted.