Spin Contamination in Inorganic Chemistry Calculations
Published Online: 15 SEP 2009
Copyright © 2006 John Wiley & Sons, Ltd
Encyclopedia of Inorganic Chemistry
How to Cite
Sonnenberg, J. L., Schlegel, H. B. and Hratchian, H. P. 2009. Spin Contamination in Inorganic Chemistry Calculations. Encyclopedia of Inorganic Chemistry. .
- Published Online: 15 SEP 2009
An overview of spin contamination and its relationship to broken-symmetry wave functions are presented. Spin operator expectation-value formulas are developed for use with generalized, unrestricted, and restricted spin orbitals. Current projection techniques are reviewed and illustrated for a variety of current theoretical methods.
- electronic structure;
- molecular orbital;
- projection operators;
- single reference;
- symmetry breaking