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Cited by 255Advanced Chemical Physics StudiesAtomic and Molecular PhysicsAdvanced Physical and Chemical Molecular Interactions

Quantitative quantum chemistry

Helgaker, Trygve, Klopper, Wim, Tew, David P.·2008·Molecular Physics
DOI 10.1080/00268970802258591
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Abstract

We review the current status of quantum chemistry as a predictive tool of chemistry and molecular physics, capable of providing highly accurate, quantitative data about molecular systems. We begin by reviewing wave-function based electronic-structure theory, emphasizing the N-electron hierarchy of coupled-cluster theory and the one-electron hierarchy of correlation-consistent basis sets. Following a discussion of the slow basis-set convergence of dynamical correlation and basis-set extrapolations, we consider the methods of explicit correlation, from the early work of Hylleraas in the 1920s to the latest developments in such methods, capable of yielding high-accuracy results in medium-sized basis sets. Next, we consider the small corrections to the electronic energy (high-order virtual excitations, vibrational, relativistic, and diagonal Born–Oppenheimer corrections) needed for high accuracy and conclude with a review of the composite methods and computational protocols of electronic-structure theory.

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Crossref · 10.1080/00268970802258591

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  • Quantum chemistry methods implemented in classical computation schemes achieve, for many molecular systems, an accuracy and efficiency that allow them to be routinely used for predicting the behaviour of molecular systems and interpreting experimental results.

    “Quantum chemistry methods have been implemented in classical computation schemes, achieving, for many molecular systems, an accuracy and an efficiency that allow them to be routinely used for predicting the behaviour of molecular systems and interpreting experimental results [83].”

    From Quantum computing algorithms: getting closer to critical problems in computational biology (2022) · cites this paper as [83]

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Authors
Helgaker, T., Klopper, W., & Tew, D. P.
Affiliations
  • University of Oslo (NO)
  • Karlsruhe Institute of Technology (DE)
Corresponding author
Helgaker, Trygve
ORCID
Venue
Molecular Physics
Publisher
Informa UK Limited
Published
2008-08-20
Volume
106
Issue
16-18
Pages
2107-2143
ISSN
  • 0026-8976 (ISSN-L)
  • 1362-3028
DOI
10.1080/00268970802258591
OpenAlex
W1972497948
Cited by
255
References
311
Citations by year
2026: 8 · 2025: 18 · 2024: 16 · 2023: 14 · 2022: 18 · 2021: 7 · 2020: 8 · 2019: 3 · 2018: 15 · 2017: 5 · 2016: 13 · 2015: 12 · 2014: 16 · 2013: 12 · 2012: 21
FWCI
13.32
Type
journal article
Language
en
Open access
closed
Locations
  • Molecular Physics (publishedVersion)
  • Explore Bristol Research (publishedVersion)
  • Bristol Research (University of Bristol) (submittedVersion)
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords
quantum chemistry, electronic structure theory, coupled-cluster theory, correlation consistent basis sets, basis set extrapolation, dynamic correlation, vibrational corrections, relativistic corrections, diagonal Born-Oppenheimer correction, composite methods

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