Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations
Author:
Affiliation:
1. Institut de Chimie Radicalaire UMR7273
2. CNRS Université d'Aix Marseille
3. 13397 Marseille cedex 20
4. France
5. Laboratoire de Chimie et Physique Quantiques
6. Université de Toulouse 3
7. 31062 Toulouse
Abstract
This work proposes rigorous and physically based spin decontamination factors for broken-symmetry treatments of diradicals.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05531D
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