{
  "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.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.11797",
  "author_total": 4,
  "authors": [
    {
      "name": "Juliane H. Fuglsbjerg"
    },
    {
      "name": "Sonia Coriani"
    },
    {
      "name": "Jacob Kongsted"
    },
    {
      "name": "Stephan P. A. Sauer"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ce2vrq9d2n7s8.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.11797",
  "fulltext_url": null,
  "id": "ce2vrq9d2n7s8",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.11797",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "1702|Quantum Computing Algorithms and Architecture"
    ]
  ],
  "openalex": "W7221197719",
  "pdf_url": "https://arxiv.org/pdf/2610.11797",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-08",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/ce2vrq9d2n7s8.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:54Z",
      "native_id": "2610.11797",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.11797"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework",
  "title_text": "Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:54Z",
  "url": "https://research.draconitic.com/paper/ce2vrq9d2n7s8",
  "venue": "arXiv",
  "versions": []
}