Analytical Evaluation\nof Ground State Gradients in\nQuantum Electrodynamics Coupled Cluster Theory

Analytical gradients of potential energy surfaces play\na central\nrole in quantum chemistry, allowing for molecular geometry optimizations\nand molecular dynamics simulations. In strong coupling conditions,\npotential energy surfaces can account for strong interactions between\nmatter and the quantized electromagnetic field. In this paper, we\nderive expressions for the ground state analytical gradients in quantum\nelectrodynamics coupled cluster theory. We also present a Cholesky-based\nimplementation for the coupled cluster singles and doubles model.\nWe report timings to show the performance of the implementation and\npresent optimized geometries to highlight cavity-induced molecular\norientation effects in strong coupling conditions.