Spin contamination
id:
spin-contamination-248-1530092
title:
Spin contamination
text:
In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ. Approximate wave functions with a high degree of spin contamination are undesirable. In particular, they are not eigenfunctions of the total spin-squared operator, Ŝ2, but can formally be expanded in terms
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wiki
category slug:
encyclopedia
description:
original url:
https://en.wikipedia.org/wiki/Spin_contamination
date created:
date modified:
2023-08-09T08:16:25Z
main entity:
{"identifier":"Q2995435","url":"https://www.wikidata.org/entity/Q2995435"}
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fields total:
13
integrity:
13