Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties Article Swipe
Junzi Liu
,
Xuechen Zheng
,
Ayush Asthana
,
Chaoqun Zhang
,
Lan Cheng
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1063/5.0038779
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1063/5.0038779
A formulation of analytic energy first derivatives for the coupled-cluster singles and doubles augmented with noniterative triples [CCSD(T)] method with spin–orbit coupling included at the orbital level and an implementation for evaluation of first-order properties are reported. The standard density-matrix formulation for analytic CC gradient theory adapted to complex algebra has been used. The orbital-relaxation contributions from frozen core, occupied, virtual, and frozen virtual orbitals to analytic spin-orbit CCSD(T) gradients are fully taken into account and treated efficiently, which is of importance to calculations of heavy elements. Benchmark calculations of first-order properties including dipole moments and electric-field gradients using the corresponding exact two-component property integrals are presented for heavy-element containing molecules to demonstrate the applicability and usefulness of the present analytic scheme.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0038779
- OA Status
- green
- Cited By
- 23
- References
- 127
- Related Works
- 10
- OpenAlex ID
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Raw OpenAlex JSON
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https://openalex.org/W3130338184Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1063/5.0038779Digital Object Identifier
- Title
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Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order propertiesWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2021Year of publication
- Publication date
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2021-02-12Full publication date if available
- Authors
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Junzi Liu, Xuechen Zheng, Ayush Asthana, Chaoqun Zhang, Lan ChengList of authors in order
- Landing page
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https://doi.org/10.1063/5.0038779Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
- OA URL
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https://www.osti.gov/biblio/1765417Direct OA link when available
- Concepts
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Coupled cluster, Spin–orbit interaction, Dipole, Atomic orbital, Orbit (dynamics), Physics, Molecular orbital, Computational physics, Quantum mechanics, Molecule, Electron, Aerospace engineering, EngineeringTop concepts (fields/topics) attached by OpenAlex
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23Total citation count in OpenAlex
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2025: 3, 2024: 9, 2023: 3, 2022: 2, 2021: 6Per-year citation counts (last 5 years)
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127Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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