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We report results on ab initio calculations of excited states of thefullerene molecule by using configuration interaction (CI) approach with singlyexcited determinants (SCI). We have used both the experimental geometry and theone optimized by the density functional method and worked with basis sets atthe cc-pVTZ and aug-cc-pVTZ level. Contrary to the early SCI semiempiricalcalculations, we find that two lowest $^1 T_{1u} \leftarrow {}^1 A_g$ electronoptical lines are situated at relatively high energies of ~5.8 eV (214 nm) and~6.3 eV (197 nm). These two lines originate from two $^1 T_{1u} \leftarrow {}^1A_g$ transitions: from HOMO to (LUMO+1) ($6h_u \to 3t_{1g}$) and from (HOMO--1)to LUMO ($10h_g \to 7t_{1u}$). The lowest molecular excitation, which is the $1^3 T_{2g}$ level, is found at ~2.5 eV. Inclusion of doubly excited determinants(SDCI) leads only to minor corrections to this picture. We discuss possibleassignment of absorption bands at energies smaller than 5.8 eV (or $\lambda$larger than 214 nm).

Theoretical study of molecular electronic excitations and optical transitions of C60