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Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense, Denmark.
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Quantum hardware can now directly compute nuclear gradients and Hessians, but the trade-offs in error mitigation reveal significant challenges for larger molecules.
Second-order perturbative corrections to LR-SCI yield near-FCI accuracy for static molecular properties, revolutionizing the approach to complex quantum systems.
Adaptive quantum algorithms can achieve near-CASSCF accuracy in complex, multistate chemical systems with significantly fewer operators than traditional coupled cluster approaches, suggesting a path towards more efficient quantum simulations.