Spin Contamination in Inorganic Chemistry Calculations
Published Online: 15 DEC 2011
Copyright © 2011 John Wiley & Sons, Ltd. All rights reserved.
Encyclopedia of Inorganic and Bioinorganic Chemistry
How to Cite
Sonnenberg, J. L., Schlegel, H. B. and Hratchian, H. P. 2011. Spin Contamination in Inorganic Chemistry Calculations. Encyclopedia of Inorganic and Bioinorganic Chemistry. .
- Published Online: 15 DEC 2011
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