Ab initio quantum mechanical methods

Term · Chemistry · MLC-T-CHM-000031

Computational chemistry techniques that solve the electronic Schrödinger equation from first principles, without empirical parameters or experimental data. These methods rely solely on fundamental physical constants and the atomic numbers of the constituent atoms. Examples include Hartree-Fock, Møller-Plesset perturbation theory, and coupled cluster methods, which provide highly accurate predictions of molecular properties.

Table 1. Record
Identifier	MLC-T-CHM-000031
Field	Chemistry
Subject	Organic and Biomolecular Chemistry
References	PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1921 (https://doi.org/10.1351/pac199971101919)

Record as JSON

{
  "id": "MLC-T-CHM-000031",
  "term": "Ab initio quantum mechanical methods",
  "field": "Chemistry",
  "definition": "Computational chemistry techniques that solve the electronic Schrödinger equation from first principles, without empirical parameters or experimental data. These methods rely solely on fundamental physical constants and the atomic numbers of the constituent atoms. Examples include Hartree-Fock, Møller-Plesset perturbation theory, and coupled cluster methods, which provide highly accurate predictions of molecular properties.",
  "subject": "Organic and Biomolecular Chemistry",
  "references": [
    "PAC, 1999, 71, 1919. 'Glossary of terms used in theoretical organic chemistry' on page 1921 (https://doi.org/10.1351/pac199971101919)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/ab-initio-quantum-mechanical-methods/"
}

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