The computed XAS spectrum for HF shows two dominant peaks around 687.2 eV and 690.8 eV. The former peak arises from the XA 1 → c1A 1 transition, while the latter originated from the close-lying XA 1 → c2A 1 and degenerate XA 1 → c1B 1 and XA 1 → c1B 2 transitions. Both CVS-0 and CVS-uS X2PA spectra are dominated by the XA 1 → c1A 1 transition. However, whereas the CVS-0 spectrum also shows a dominant XA 1 → c2A 1 peak, this transition is not as important in the CVS-uS spectrum. The CVS-uS spectrum instead features close-lying peaks around 692.4 eV and 692.8 eV, arising from the XA 1 → c4A 1 and XA 1 → c7A 1 transitions, respectively. Although the shape of the CVS-uS spectrum resembles the X2PA spectrum in Ref. 63, the smaller features are slightly blue-shifted in the former.