MLchartDataset catalogue

Basis set superposition error

Term · Chemistry · MLC-T-CHM-001134

An artifact that arises in quantum chemical calculations of interaction energies between two or more molecules when using incomplete basis sets. It occurs because each monomer effectively borrows basis functions from its partner, leading to an artificial stabilization of the complex. This error is typically corrected using the counterpoise method.

Table 1. Record
IdentifierMLC-T-CHM-001134
FieldChemistry
SubjectChemistry and Human Health
ReferencesPAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 241 (https://doi.org/10.1515/pac-2012-1204)
Record as JSON
{
  "id": "MLC-T-CHM-001134",
  "term": "Basis set superposition error",
  "field": "Chemistry",
  "definition": "An artifact that arises in quantum chemical calculations of interaction energies between two or more molecules when using incomplete basis sets. It occurs because each monomer effectively borrows basis functions from its partner, leading to an artificial stabilization of the complex. This error is typically corrected using the counterpoise method.",
  "subject": "Chemistry and Human Health",
  "references": [
    "PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 241 (https://doi.org/10.1515/pac-2012-1204)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/basis-set-superposition-error/"
}

Record 1,221 of 13,676 in Chemistry terminology (MLC-0109). Request the full dataset.