The DOI matches its Crossref record; 9 of the 9 references it cites were found in a registry or an index.
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Abstract
A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.
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“The optimal model domain was found to be a supermolecular cluster (DIC species surrounded by 21 to 32 water molecules) treated with the hybrid density functional theory (DFT) method B3LYP (Becke, 1993) in combination with the 6-311++G(2d,2p) Pople-type basis set (Krishnan et al., 1980; Blaudeau et al., 1997).”
From Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals (2020) · cites this paper as Krishnan et al., 1980
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Cites
Hehre, W. J., DITCHFIELD, R., & Pople, J. A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1677527 · Cited by 15,901
Self-citationThe influence of polarization functions on molecular orbital hydrogenation energies
Hariharan, P. C., & Pople, J. A. (1973) · Theoretical Chemistry Accounts · doi:10.1007/bf00533485 · Cited by 15,848
Self-citationNote on an Approximation Treatment for Many-Electron Systems
MØLLER, C. K., & PLESSET, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,602
Ditchfield, R., Hehre, W. J., & Pople, J. A. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1674902 · Cited by 10,612
Self-citationHehre, W. J., Stewart, R. F., & Pople, J. A. (1969) · The Journal of Chemical Physics · doi:10.1063/1.1672392 · Cited by 4,190
Self-citationTheoretical models incorporating electron correlation
Pople, J. A., Binkley, J. S., & Seeger, R. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100802 · Cited by 1,611
Self-citationApproximate fourth‐order perturbation theory of the electron correlation energy
Krishnan, R., & Pople, J. A. (1978) · International Journal of Quantum Chemistry · doi:10.1002/qua.560140109 · Cited by 1,360
Self-citationMøller–Plesset theory for atomic ground state energies
Binkley, J. S., & Pople, J. A. (1975) · International Journal of Quantum Chemistry · doi:10.1002/qua.560090204 · Cited by 952
Self-citationReflections on the scientific career of Jeremy Musher
(1976) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100102 · Cited by 271
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Charge Transfer at the Qo-Site of the Cytochrome bc1 Complex Leads to Superoxide Production
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Metadata
- Authors
- Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A.
- Affiliations
- Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213
- Carnegie Mellon University (US)
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1980-01-01
- Volume
- 72
- Issue
- 1
- Pages
- 650-654
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1971275758
- Semantic Scholar
- 5f2f9cd5f3d0a2693a86b74cacb70e4a1c71ebc1
- Cited by
- 17,772
- References
- 9
- Citations by year
- 2026: 961 · 2025: 1092 · 2024: 992 · 2023: 929 · 2022: 895 · 2021: 892 · 2020: 824 · 2019: 749 · 2018: 749 · 2017: 723 · 2016: 732 · 2015: 700 · 2014: 664 · 2013: 615 · 2012: 613
- FWCI
- 12.74
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Chemical Physics (publishedVersion)
- 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
- contracted Gaussian basis sets, basis set optimization, Møller-Plesset perturbation theory, MP2, first-row atoms, polarization functions, correlated wave functions
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