Semi-empirical quantum mechanical methods

Term · Chemistry · MLC-T-CHM-010729

Computational chemistry techniques that simplify ab initio quantum mechanical calculations by incorporating experimental data or empirically derived parameters to approximate certain integrals. These methods reduce computational cost while still providing insights into electronic structure and molecular properties. Examples include the CNDO, INDO, and AM1 methods, which are often used for larger molecules.

Table 1. Record
Identifier	MLC-T-CHM-010729
Field	Chemistry
Subject	Organic and Biomolecular Chemistry
References	PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1962 (https://doi.org/10.1351/pac199971101919)
See also	Extended Hückel MO method; Pariser-Parr-Pople method; Zero differential overlap approximation

Record as JSON

{
  "id": "MLC-T-CHM-010729",
  "term": "Semi-empirical quantum mechanical methods",
  "field": "Chemistry",
  "definition": "Computational chemistry techniques that simplify ab initio quantum mechanical calculations by incorporating experimental data or empirically derived parameters to approximate certain integrals. These methods reduce computational cost while still providing insights into electronic structure and molecular properties. Examples include the CNDO, INDO, and AM1 methods, which are often used for larger molecules.",
  "subject": "Organic and Biomolecular Chemistry",
  "see_also": [
    "extended Hückel MO method",
    "Pariser-Parr-Pople method",
    "zero differential overlap approximation"
  ],
  "references": [
    "PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1962 (https://doi.org/10.1351/pac199971101919)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/semi-empirical-quantum-mechanical-methods/"
}

Record 11,419 of 13,676 in Chemistry terminology (MLC-0109). Request the full dataset.