Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function.
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.
Musiał
Monika
M
Quantum Theory Project, Department of Chemistry and Physics, University of Florida, Gainesville, Florida 32611, USA.
Bartlett
Rodney J
RJ