The DOI matches its Crossref record; 311 of the 311 references it cites were found in a registry or an index.
Quantitative quantum chemistry
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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“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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Riplinger, C., & Neese, F. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4773581 · Cited by 1,969
Current Status of the AMOEBA Polarizable Force Field
Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp910674d · Cited by 1,440
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T. U., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 709
Neese, F., Hansen, A., & Liakos, D. G. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3173827 · Cited by 668
Explicitly Correlated Electrons in Molecules
Hättig, C., Klopper, W., Köhn, A., & Tew, D. P. (2011) · Chemical Reviews · doi:10.1021/cr200168z · Cited by 534
Metadata
- Authors
- Helgaker, T., Klopper, W., & Tew, D. P.
- Affiliations
- University of Oslo (NO)
- Karlsruhe Institute of Technology (DE)
- Corresponding author
- Helgaker, Trygve
- 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
- 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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