Concepedia

Complete Active Space Self-consistent Field

Complete Active Space Self-Consistent Field is a multiconfigurational electronic structure method that belongs to the class of ab initio methods, wherein a full configuration interaction is performed within a user-defined active space of orbitals and electrons, while the remaining orbitals are treated at the self-consistent field level, distinguishing it from single-reference approaches by explicitly accounting for static electron correlation through a balanced treatment of near-degenerate electronic states.

866

Publications

55.6K

Citations

1.6K

Authors

574

Institutions

Publications per year

2017–2026

147

Variants

Casscf

Parents

Publications

866

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

Björn O. Roos, Peter R. Taylor, Per E.M. Sigbahn · Chemical Physics · 1980 · 4K citations

, , +7

Second-order perturbation theory with a complete active space self-consistent field reference function

Kerstin Andersson, Per‐Åke Malmqvist, Björn O. Roos · The Journal of Chemical Physics · 1992 · 3.9K citations

, , +12

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

Per E. M. Siegbahn, Jan Almløf, Anders Heiberg et al. · The Journal of Chemical Physics · 1981 · 1.2K citations

, , +11

A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

Per Siegbahn, Anders Heiberg, Björn O. Roos et al. · Physica Scripta · 1980 · 754 citations

, , +12

Third-order multireference perturbation theory The CASPT3 method

Hans‐Joachim Werner · Molecular Physics · 1996 · 634 citations

, , +17

1–5 of 866

Authors

1.6K

  1. BO
    Björn O. Roos

    Lund University, Sweden

    27 publications · 12.7K citations

    25

    h-index

  2. LG
    Laura Gagliardi

    University of Minnesota, United States

    35 publications · 2.1K citations

    22

    h-index

  3. DG
    Donald G. Truhlar

    University of Minnesota, United States

    20 publications · 766 citations

    19

    h-index

  4. KB
    K. Balasubramanian

    Arizona State University, United States

    27 publications · 740 citations

    18

    h-index

  5. FN
    Frank Neese

    Max Planck Institute for Chemical Energy Conversion, Germany

    18 publications · 2.8K citations

    18

    h-index

1–5 of 1.6K

Institutions

574

  1. University of Minnesota

    Minneapolis, United States

    28 h-index

    103 publications

    5.9K citations

  2. Lund University

    Lund, Sweden

    22 h-index

    54 publications

    5.2K citations

  3. Centre National de la Recherche Scientifique

    Paris, France

    22 h-index

    112 publications

    5.1K citations

  4. The University of Tokyo

    Tokyo, Japan

    21 h-index

    65 publications

    5.2K citations

  5. Beijing Normal University

    Beijing, China

    18 h-index

    74 publications

    2.4K citations

  6. Lawrence Berkeley National Laboratory

    Berkeley, United States

    18 h-index

    45 publications

    3.3K citations

  7. University of Chicago

    Chicago, United States

    18 h-index

    59 publications

    2.3K citations

  8. Université Toulouse III - Paul Sabatier

    Toulouse, France

    16 h-index

    58 publications

    3.2K citations

1–8 of 574

Venues

  1. The Journal of Chemical Physics

    367 publications · 25.9K citations

    74

    h-index

  2. The Journal of Physical Chemistry A

    110 publications · 4.7K citations

    36

    h-index

  3. Journal of Chemical Theory and Computation

    JCTC · 65 publications · 3.4K citations

    35

    h-index

  4. Journal of the American Chemical Society

    JACS · 29 publications · 2.9K citations

    24

    h-index

  5. International Journal of Quantum Chemistry

    42 publications · 2.6K citations

    22

    h-index

1–5