August 13, 2015
The recently implemented energy-specific formulation of equation-of-motion coupled cluster theory (ES-EOM-CC) allows for the direct calculation of high energy excitations. It is now possible to calculate Rydberg and core excitations within the coupled cluster framework using solutions to CIS as initial guesses. This technique is also applicable to the partitioned equation-of-motion perturbation theory approach (P-EOM-MBPT2), which achieves similar results to EOM-CCSD at a much lower cost. This work is published in The Journal Chemical Theory and Computation and is now available online here.