Orbital-Optimized Unitary Coupled Cluster for Indirect Nuclear Spin-Spin Coupling Constants within a Quantum Linear Response Framework
This work implements indirect nuclear spin-spin coupling constant calculations using a quantum linear response framework with unitary coupled cluster methods. By introducing orbital optimization via ooUCC, the method accurately predicts these constants, showing results comparable to classical methods and demonstrating that orbital optimization is crucial for capturing complex interactions in correlated quantum chemistry.