Abstract
New iterative double and triple excitation corrections to the equation-of-motion coupled cluster (EOM-CC) based upon the recently developed nCC methods [Bartlett and Musiał, J. Chem. Phys. 125, 204105-1 (2006)] are applied to excitation energies (EEs), ionization potentials (IPs), and electron affinities (EAs). The methods have been tested by the evaluation of the vertical EEs, IPs, and EAs for Ne, BH, CH(2), H(2)O, N(2), C(2), CH(+), CO, and C(2)H(4) compared to full configuration interaction, EOM-CCSD, EOM-CCSDT, and experimental data.
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