Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework
Abstract
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 (oo-UCC), factorized (fUCC), and orbital-optimized factorized (oo-fUCC) variants. The methods are assessed for seven small molecules against CASCI, CASSCF, CCSD, and CCSD(T) reference calculations. The different UCC-based qLR approaches yield shielding constants in good agreement with comparable classical methods. Factorization, which is necessary for quantum-computing implementations, has only a negligible effect on the calculated shielding constants. Orbital optimization, in contrast, leads to substantial improvements, with oo-UCC and oo-fUCC showing markedly better agreement with CCSD and CCSD(T). Our results establish oo-fUCC combined with qLR as a promising approach for computing nuclear shielding constants on quantum computers.
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BibTeX
@misc{fuglsbjerg2026unitary,
title = {{Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework}},
author = {Juliane H. Fuglsbjerg and Sonia Coriani and Jacob Kongsted and Stephan P. A. Sauer},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.11797},
eprint = {2610.11797},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.11797},
}
RIS
TY - UNPB
TI - Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework
AU - Juliane H. Fuglsbjerg
AU - Sonia Coriani
AU - Jacob Kongsted
AU - Stephan P. A. Sauer
PY - 2026
DA - 2026/10/08
PB - arXiv
DO - 10.48550/arxiv.2610.11797
UR - https://arxiv.org/abs/2610.11797
AB - 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 (oo-UCC), factorized (fUCC), and orbital-optimized factorized (oo-fUCC) variants. The methods are assessed for seven small molecules against CASCI, CASSCF, CCSD, and CCSD(T) reference calculations. The different UCC-based qLR approaches yield shielding constants in good agreement with comparable classical methods. Factorization, which is necessary for quantum-computing implementations, has only a negligible effect on the calculated shielding constants. Orbital optimization, in contrast, leads to substantial improvements, with oo-UCC and oo-fUCC showing markedly better agreement with CCSD and CCSD(T). Our results establish oo-fUCC combined with qLR as a promising approach for computing nuclear shielding constants on quantum computers.
ER -