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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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Authors: Helgaker, T., Klopper, W., & Tew, D. P.
Affiliations: University of Oslo (NO)
Karlsruhe Institute of Technology (DE)
Corresponding author: Helgaker, Trygve
ORCID: Helgaker, Trygve
Klopper, Wim
Tew, David P.
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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