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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A.·1980·The Journal of Chemical Physics

DOI 10.1063/1.438955

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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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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Hehre, W. J., DITCHFIELD, R., & Pople, J. A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1677527 · Cited by 15,901
Self-citation
The 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-citation
Note 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
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
Ditchfield, R., Hehre, W. J., & Pople, J. A. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1674902 · Cited by 10,612
Self-citation
Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals
Hehre, W. J., Stewart, R. F., & Pople, J. A. (1969) · The Journal of Chemical Physics · doi:10.1063/1.1672392 · Cited by 4,190
Self-citation
Theoretical 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-citation
Approximate 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-citation
Møller–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-citation
Reflections 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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“Additionally, in order to increase the quality of the results, the standard 6-311G basis set is enhanced with polarization and diffusion functions [22].”
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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
DOI: 10.1063/1.438955
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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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

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