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Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework

Fuglsbjerg, Juliane H. et al.
arXiv (All) · Papers
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chemical-physics
We present calculations of nuclear shielding constants, a key ingredient in nuclear magnetic resonance spectroscopy, within a quantum-computing-suitable framework. We employ quantum linear response (qLR) theory in combination with the unitary coupled cluster (UCC) ansatz and its orbital-optimized (o
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