Concepedia

Roothaan Equations

The Roothaan Equations are a set of matrix equations derived from the Hartree-Fock method in quantum chemistry that extend the Hartree-Fock formalism to molecular systems by expressing the self-consistent field equations in a finite basis set, thereby enabling the numerical solution of electronic structure problems in molecules through the variational principle.

128

Publications

9.9K

Citations

197

Authors

113

Institutions

Publications per year

2017–2026

3

Variants

Roothaan-hall Equations

Parents

Publications

128

Roothaan-Hartree-Fock-Slater atomic wave functions

J. G. Snijders, P. Vernooijs, Evert Jan Baerends · Atomic Data and Nuclear Data Tables · 1981 · 797 citations

, , +12

Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First-Row Hydrides, AH

Paul E. Cade, Winifred M. Huo · The Journal of Chemical Physics · 1967 · 650 citations

, , +13

Configuration interaction in orbital theories

R. K. Nesbet · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1955 · 601 citations

, , +15

Roothaan-Hartree-Fock Ground-State Atomic Wave Functions: Slater-Type Orbital Expansions and Expectation Values for Z = 2-54

Carlos F. Bunge, José A. Barrientos, A. Bunge · Atomic Data and Nuclear Data Tables · 1993 · 483 citations

, , +13

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(<i>X</i>1Σ<i>g</i>+) and N2+(<i>X</i>2Σ<i>g</i>+, <i>A</i>2Π<i>u</i>, <i>B</i>2Σ<i>u</i>+) Molecular Ions

Paul E. Cade, Keith D. Sales, Arnold C. Wahl · The Journal of Chemical Physics · 1966 · 460 citations

, , +16

1–5 of 128

Authors

197

  1. PE
    Paul E. Cade

    University of Chicago, United States

    7 publications · 1.9K citations

    7

    h-index

  2. YW
    Yoshihiro Watanabe

    Kyushu University, Japan

    5 publications · 119 citations

    5

    h-index

  3. SH
    Sigeru Huzinaga

    University of Alberta, Canada

    5 publications · 362 citations

    5

    h-index

  4. OM
    Osamu Matsuoka

    University of Electro-Communications, Japan

    4 publications · 109 citations

    4

    h-index

  5. AC
    Arnold C. Wahl

    Argonne National Laboratory, United States

    4 publications · 1K citations

    4

    h-index

1–5 of 197

Institutions

113

  1. University of Chicago

    Chicago, United States

    11 h-index

    18 publications

    4.9K citations

  2. Kyushu University

    Fukuoka, Japan

    6 h-index

    8 publications

    183 citations

  3. University of Alberta

    Edmonton, Canada

    5 h-index

    7 publications

    372 citations

  4. Komatsu University

    Ishikawa, Japan

    4 h-index

    6 publications

    125 citations

  5. Nagoya City University

    Nagoya, Japan

    4 h-index

    4 publications

    83 citations

  6. Argonne National Laboratory

    Lemont, United States

    3 h-index

    4 publications

    779 citations

  7. University of New Brunswick

    Fredericton, Canada

    3 h-index

    4 publications

    154 citations

  8. Saha Institute of Nuclear Physics

    Kolkata, India

    3 h-index

    5 publications

    107 citations

1–8 of 113

Venues

  1. The Journal of Chemical Physics

    39 publications · 3.2K citations

    24

    h-index

  2. International Journal of Quantum Chemistry

    19 publications · 730 citations

    14

    h-index

  3. Chemical Physics Letters

    8 publications · 275 citations

    8

    h-index

  4. Atomic Data and Nuclear Data Tables

    8 publications · 2.3K citations

    8

    h-index

  5. Molecular Physics

    7 publications · 376 citations

    7

    h-index

1–5