The equation-of-motion coupled-cluster method: Excitation energies of Be and CO

Abstract The equation-of-motion coupled-cluster (EOM-CC) method for the calculation of excitation energies is presented. The procedure is based upon representing an excited state as an excitation from a coupled-cluster ground state and the excitation energies are obtained by solving a non-Hermitian eigenvalue problem. Numerical applications are reported for Be and CO, and compared to full CI, Fock space multi-reference coupled-cluster, multi-reference MBPT, and propagator results.

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