Concepedia

Basis Set Dependence

Basis Set Dependence is the phenomenon in Hartree-Fock theory whereby the accuracy and convergence of molecular property calculations are systematically influenced by the choice and completeness of the basis set used to represent atomic orbitals.

853

Publications

70.1K

Citations

1.8K

Authors

701

Institutions

Publications per year

2017–2026

81

Parents

Publications

853

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

A. I. Liechtenstein, Jan Zaanen · Physical review. B, Condensed matter · 1995 · 4.8K citations · Full text

, , +16

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele, Jürg Hutter · The Journal of Chemical Physics · 2007 · 4.6K citations · Full text

, , +13

Optimized Slater‐type basis sets for the elements 1–118

Erik van Lenthe, Evert Jan Baerends · Journal of Computational Chemistry · 2003 · 2.9K citations · Full text

, , +15

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

Lars Goerigk, Stefan Grimme · Physical Chemistry Chemical Physics · 2011 · 2K citations

, , +16

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction

Kirk A. Peterson, David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1994 · 1.8K citations

, , +14

1–5 of 853

Authors

1.8K

  1. TH
    Trygve Helgaker

    University of Oslo, Norway

    15 publications · 1.3K citations

    14

    h-index

  2. HF
    Henry F. Schaefer

    University of Georgia, United States

    15 publications · 1.3K citations

    13

    h-index

  3. MJ
    Michael J. Frisch

    Carnegie Mellon University, United States

    11 publications · 1.8K citations

    11

    h-index

  4. KR
    Kenneth Ruud

    UiT The Arctic University of Norway, Norway

    11 publications · 784 citations

    11

    h-index

  5. JE
    Janet E. Del Bene

    Youngstown State University, United States

    11 publications · 467 citations

    11

    h-index

1–5 of 1.8K

Institutions

701

  1. Centre National de la Recherche Scientifique

    Paris, France

    20 h-index

    52 publications

    2.4K citations

  2. University of California, Berkeley

    Berkeley, United States

    14 h-index

    41 publications

    4.5K citations

  3. University of Oslo

    Oslo, Norway

    14 h-index

    26 publications

    2.2K citations

  4. Aarhus University

    Aarhus, Denmark

    13 h-index

    23 publications

    2.1K citations

  5. Institute of Organic Chemistry

    Warsaw, Poland

    12 h-index

    13 publications

    1.1K citations

  6. University of Copenhagen

    Copenhagen, Denmark

    12 h-index

    21 publications

    1K citations

  7. Polish Academy of Sciences

    Warsaw, Poland

    12 h-index

    15 publications

    1.2K citations

  8. Universidad Autónoma de Madrid

    Madrid, Spain

    12 h-index

    31 publications

    1.1K citations

1–8 of 701

Venues

  1. The Journal of Chemical Physics

    230 publications · 22.3K citations

    70

    h-index

  2. The Journal of Physical Chemistry A

    75 publications · 5.1K citations

    40

    h-index

  3. Journal of Chemical Theory and Computation

    JCTC · 53 publications · 4.4K citations

    36

    h-index

  4. Journal of Computational Chemistry

    45 publications · 5.3K citations

    29

    h-index

  5. Molecular Physics

    37 publications · 2.5K citations

    26

    h-index

1–5