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1 Rydberg state by using the EOM-CCSD method, however, because of the strong coupling between this state and the valence state we were unable to locate the equilibrium structure of the Rydberg state on the multidimensional PES.
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2> separately one can characterize the deviation of the electron distribution from a spherical shape. For s-type Rydberg states this deviation is expected to be small, while p-type Rydberg states will exhibit larger charge anisotropy.
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