Concepedia

Gaussian Basis Sets

Gaussian Basis Sets is a mathematical construct in quantum chemistry that employs a linear combination of Gaussian-type orbital functions as the basis for approximating atomic orbitals in the solution of the electronic Schrödinger equation, distinguished from alternative basis sets by its use of Gaussian functions to ensure computational efficiency and analytical tractability in molecular calculations.

2.2K

Publications

443.9K

Citations

3.3K

Authors

1.1K

Institutions

Publications per year

2017–2026

232

Parents

Publications

2.2K

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

, , +17

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

, , +15

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.8K citations

, , +16

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

, , +15

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

, , +16

1–5 of 2.2K

Authors

3.3K

  1. JA
    John A. Pople

    Carnegie Mellon University, United States

    34 publications · 63.8K citations

    33

    h-index

  2. RD
    Roberto Dovesi

    University of Turin, Italy

    40 publications · 2.7K citations

    26

    h-index

  3. HF
    Henry F. Schaefer

    University of Georgia, United States

    30 publications · 2.5K citations

    26

    h-index

  4. CW
    Charles W. Bauschlicher

    Ames Research Center, United States

    30 publications · 2.4K citations

    24

    h-index

  5. TH
    Thom H. Dunning

    Environmental Molecular Sciences Laboratory, United States

    25 publications · 65.5K citations

    24

    h-index

1–5 of 3.3K

Institutions

1.1K

  1. Centre National de la Recherche Scientifique

    Paris, France

    39 h-index

    197 publications

    13.1K citations

  2. University of Turin

    Turin, Italy

    34 h-index

    195 publications

    11.8K citations

  3. Ames Research Center

    Mountain View, United States

    33 h-index

    95 publications

    6.9K citations

  4. University of California, Berkeley

    Berkeley, United States

    29 h-index

    83 publications

    8.4K citations

  5. Sorbonne Université

    Paris, France

    27 h-index

    100 publications

    6K citations

  6. Argonne National Laboratory

    Lemont, United States

    26 h-index

    54 publications

    71.7K citations

  7. University of Alberta

    Edmonton, Canada

    25 h-index

    65 publications

    11.9K citations

  8. Carnegie Mellon University

    Pittsburgh, United States

    24 h-index

    53 publications

    132.7K citations

1–8 of 1.1K

Venues

  1. The Journal of Chemical Physics

    773 publications · 269.9K citations

    146

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  2. Journal of Computational Chemistry

    89 publications · 13.3K citations

    44

    h-index

  3. Chemical Physics Letters

    89 publications · 7.4K citations

    42

    h-index

  4. Molecular Physics

    99 publications · 7.5K citations

    40

    h-index

  5. Journal of Chemical Theory and Computation

    JCTC · 87 publications · 5.8K citations

    40

    h-index

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