Geometry Optimization for Nonlocal Excited State Using the Divide-and-Conquer Method

). Applications to push-pull polyenes and [9]cycloparaphenylene ([9]CPP) demonstrate that the DC-based gradients systematically converge toward standard results with increasing buffer size and accurately reproduce excited-state structural relaxation, including the pronounced quinoid distortion and large Stokes shift in [9]CPP. These results establish the present method as a practical and scalable approach for excited-state geometry optimization in systems beyond the feasible range of conventional excited-state techniques.