(n O π * ) surface, slowly decaying to the ground state (ca. 6.1 ps). Therefore, it is clear that the S 1min is the most frequently sampled structure during the overall lifetime of thymine. Apart from the singlet state models, some computations suggested a possibility of the 1 nπ * → 3 ππ * (S 1 → T 2 ) intersystem crossing (ISC). For example, the CASSCF NAMD simulations of Mai et al. predicted a 0.9±0.1 ps time scale for the S 1 → T 2 intersystem crossing (ISC) followed by an ultrafast relaxation to T 1 . As discussed in the introduction, Wolf et al. (nπ * ) is inefficient, even though their energies are nearly identical in the entire region of PES.