Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method KU Leuven
We present the theory for the evaluation of nonadiabatic couplings (NACs) involving resonance states within the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) framework implemented within the singles and doubles approximation. Resonance states are embedded in the continuum and undergo rapid decay through autodetachment. In addition, nuclear motion can facilitate transitions between different resonances and between ...