Fig. 2.
a Lowest-energy band of density of triplet states for the thymine–thymine stacked pair embedded in a solvated single strand (dT)12 computed at MS(3)-CASPT2(8,8)/MM, MS(3)-CASPT2(4,4)/MM, SA(3)-CASSCF(4,4)/MM, and SA(3)-CASSCF(4,4)/gas phase levels of theory and for the thymine–thymine stacked pair in the gas phase computed at SA-CASSCF level of theory. b Delocalization length (DL) decomposition of the SA(3)-CASSCF(4,4) density of triplet states of the thymine–thymine stacked pair in the gas phase