Natural orbital

{
  "id": "MLC-T-CHM-007784",
  "term": "Natural orbital",
  "field": "Chemistry",
  "definition": "A set of one-electron wavefunctions that diagonalize the one-particle density matrix of a many-electron system. These orbitals provide the most rapidly convergent expansion of the exact many-electron wavefunction, making them useful for analyzing electron correlation. The occupation numbers of natural orbitals indicate the probability of finding an electron in that orbital, ranging from 0 to 2.",
  "subject": "Organic and Biomolecular Chemistry",
  "see_also": [
    "basis set",
    "electron density",
    "electron density function"
  ],
  "references": [
    "PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1954 (https://doi.org/10.1351/pac199971101919)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/natural-orbital/"
}