FIG. 7.

Thymine. (a) Oxygen K-edge NEXAFS in the S₁(n${\pi }^{\ast }$) state at its potential energy minimum. Blue: CVS-EOM-CCSD. Red: LSOR-CCSD. Thin green line: ground-state spectrum at the FC geometry. (b) Thick black: Experimental spectrum at the delay time of 2 ps.²¹ Blue: computational spectrum made from the blue and green curves of (a), shifted by −1.7 eV. Red: computational spectrum made from the red and green curves of (a), shifted by −1.7 eV. The blue and red curves from (a) were scaled by 0.2 in (b). The ground-state spectrum from (a) was scaled by 0.8 in (b). FWHM of the Lorentzian convolution function is 0.6 eV.