ab initio quantum mechanical methods

https://doi.org/10.1351/goldbook.AT06983
Methods of quantum mechanical calculations independent of any experiment other than the determination of fundamental constants. The methods are based on the use of the full Schrödinger equation to treat all the electrons of a chemical system. In practice, approximations are necessary to restrict the complexity of the electronic wavefunction and to make its calculation possible.
Source:
PAC, 1999, 71, 1919. (Glossary of terms used in theoretical organic chemistry) on page 1921 [Terms] [Paper]
This definition supersedes an earlier definition of ab initio calculations.
Citation: 'ab initio quantum mechanical methods' in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. https://doi.org/10.1351/goldbook.AT06983 RIS BibTex EndNote
Div. IIIPDFTextJSONHistory
Last revised: October 7, 2008