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Zero differential overlap approximation

Term · Chemistry · MLC-T-CHM-012796

A simplifying assumption used in semi-empirical molecular orbital calculations, where all two-electron integrals involving differential overlap between atomic orbitals on different atoms are set to zero. This approximation significantly reduces the computational cost of calculating electron repulsion integrals. It is a cornerstone of methods like CNDO (Complete Neglect of Differential Overlap) and INDO (Intermediate Neglect of Differential Overlap).

Table 1. Record
IdentifierMLC-T-CHM-012796
FieldChemistry
SubjectOrganic and Biomolecular Chemistry
SynonymsZDO approximation
ReferencesPAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1970 (https://doi.org/10.1351/pac199971101919)
See alsoMolecular orbital; Overlap integral
Record as JSON
{
  "id": "MLC-T-CHM-012796",
  "term": "Zero differential overlap approximation",
  "field": "Chemistry",
  "definition": "A simplifying assumption used in semi-empirical molecular orbital calculations, where all two-electron integrals involving differential overlap between atomic orbitals on different atoms are set to zero. This approximation significantly reduces the computational cost of calculating electron repulsion integrals. It is a cornerstone of methods like CNDO (Complete Neglect of Differential Overlap) and INDO (Intermediate Neglect of Differential Overlap).",
  "synonyms": [
    "ZDO approximation"
  ],
  "subject": "Organic and Biomolecular Chemistry",
  "see_also": [
    "molecular orbital",
    "overlap integral"
  ],
  "references": [
    "PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1970 (https://doi.org/10.1351/pac199971101919)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/zero-differential-overlap-approximation/"
}

Record 13,644 of 13,676 in Chemistry terminology (MLC-0109). Request the full dataset.