Quantum cluster theory for the polarizable continuum model (PCM)

Abstract

Recent extensions of the coupled-cluster (CC) theory for molecular solute described within the polarizable continuum model (PCM) were summarized. The advances covered in this review regard (i) the analytical gradients for the PCM-CC theory at the single and double excitation level, (ii) the analytical gradients for the PCM-EOM-CC theory at the single and double excitation level for the descriptions of the excited-state properties of molecular solute, and (iii) the coupled-cluster theory for the linear and quadratic molecular response functions of molecular solutes. These computational advances can be profitably used to study molecular processes in condensed phase, where both the accuracy of the QM descriptions and the influence of the environment play a critical role.