Abstract
We have characterized the degeneracy space (DS) between the ground (S0) state and the first excited (S1) state along the exocyclic methylene twist motion of fulvene, using our calculation strategy, i.e., a two-step procedure with CASSCF. The origin of the "cancellation error" on locating degeneracy points under geometrical constraints is analyzed, leading to a method to assess adequacy of the strategy. According to our estimation, these S1/S0 DPs are optimized for energy within 2.0 × 10(-)(3) Eh Å(-)(1) (the value of root-mean-square). From the obtained S1/S0 DS, we provide some information about the exocyclic methylene rotation by 180(◦).
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