Complete active space self-consistent field

{
  "id": "MLC-T-CHM-012988",
  "term": "Complete active space self-consistent field",
  "field": "Chemistry",
  "definition": "A multiconfigurational self-consistent field (MCSCF) method in computational chemistry where the wavefunction is formed from a linear combination of all configuration state functions generated by distributing a specific number of active electrons among a set of active orbitals. This approach provides a balanced description of the electronic structure for ground states, excited states, and transition states, especially in cases of bond breaking or near-degeneracy. The method is specified by the number of active electrons and active orbitals, for example, CASSCF(8,8).",
  "subject": "Organic and Biomolecular Chemistry",
  "see_also": [
    "configuration interaction",
    "excited state",
    "multiconfiguration SCF method"
  ],
  "references": [
    "PAC, 2007, 79, 293. 'Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)' on page 315 (https://doi.org/10.1351/pac200779030293)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/complete-active-space-self-consistent-field/"
}