Concepedia

Active Space Selection

Active Space Selection is a methodological procedure in multireference quantum chemistry that determines the optimal set of molecular orbitals and electrons to include in the active space of a wavefunction model, thereby distinguishing it from other electronic structure methods by explicitly partitioning orbital space to capture static and dynamic electron correlation effects.

114

Publications

7.9K

Citations

293

Authors

155

Institutions

Publications per year

2017–2026

47

Parents

Publications

114

THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS

Michael W. Schmidt, Mark S. Gordon · Annual Review of Physical Chemistry · 1998 · 672 citations

, , +17

Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons

Marcel Nooijen, Rodney J. Bartlett · The Journal of Chemical Physics · 1997 · 380 citations

, , +9

Automated Selection of Active Orbital Spaces

Christopher J. Stein, Markus Reiher · Journal of Chemical Theory and Computation · 2016 · 348 citations · Full text

, , +17

Optimizing the density-matrix renormalization group method using quantum information entropy

Örs Legeza, J. Sólyom · Physical review. B, Condensed matter · 2003 · 333 citations

, , +15

Detection and discrimination of natural calls in masking noise by birds: estimating the active space of a signal

Bernard Lohr, Timothy F. Wright, Robert J. Dooling · Animal Behaviour · 2003 · 330 citations

, , +14

1–5 of 114

Authors

293

  1. LG
    Laura Gagliardi

    University of Minnesota, United States

    12 publications · 728 citations

    11

    h-index

  2. DG
    Donald G. Truhlar

    University of Minnesota, United States

    7 publications · 266 citations

    8

    h-index

  3. MR
    Markus Reiher

    ETH Zurich, Switzerland

    6 publications · 790 citations

    6

    h-index

  4. SJ
    Samuel J. Stoneburner

    University of Minnesota, United States

    4 publications · 139 citations

    4

    h-index

  5. FN
    Frank Neese

    Max Planck Institute for Chemical Energy Conversion, Germany

    4 publications · 249 citations

    4

    h-index

1–5 of 293

Institutions

155

  1. University of Minnesota

    Minneapolis, United States

    11 h-index

    37 publications

    2.3K citations

  2. ETH Zurich

    Zurich, Switzerland

    7 h-index

    15 publications

    1.8K citations

  3. University of Arkansas at Fayetteville

    Fayetteville, United States

    4 h-index

    7 publications

    901 citations

  4. University of Waterloo

    Waterloo, Canada

    4 h-index

    5 publications

    382 citations

  5. Université Toulouse III - Paul Sabatier

    Toulouse, France

    3 h-index

    5 publications

    80 citations

  6. Texas A&M University

    College Station, United States

    3 h-index

    7 publications

    122 citations

  7. University of Cambridge

    Cambridge, United Kingdom

    3 h-index

    3 publications

    88 citations

  8. Cornell University

    Ithaca, United States

    3 h-index

    7 publications

    943 citations

1–8 of 155

Venues

  1. Journal of Chemical Theory and Computation

    JCTC · 26 publications · 1.5K citations

    24

    h-index

  2. The Journal of Chemical Physics

    21 publications · 2K citations

    18

    h-index

  3. International Journal of Quantum Chemistry

    6 publications · 381 citations

    6

    h-index

  4. The Journal of Physical Chemistry A

    4 publications · 146 citations

    5

    h-index

  5. Journal of Comparative Physiology A

    3 publications · 524 citations

    3

    h-index

1–5