Electronic excitations of benzene from the equations of motion method

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Abstract
We have used the equations of motion method to calculate the excitation energies and intensities of several transitions in benzene. The ordering of the singlet and triplet states of B2u, B1u, and E1u symmetry agrees with experiment and the error in the calculated frequencies ranges from 3% to 25%. This error range is reasonable considering the relatively small basis set used. The most extensive calculation included 10 hole and 28 particle states and shows the effect of changes in the sigma core for each transition. The calculated transition moment of 1.74 a.u. for the 1A1g→1E1u transition agrees well with the experimental value of 1.61 a.u.