Abstract
The electron pair density can be decomposed into the symmetric and antisymmetric parts. The antisymmetric component is connected with the probability that two electrons are coupled to a triplet. On the basis of triplet-coupled electrons the electron localizability indicator is defined, describing the correlation of motion of electrons forming a triplet pair. In case of spin-polarized systems the electron localizability indicator for triplet pairs combines the two spin channels together into a single functional.
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Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License ( https://creativecommons.org/licenses/by-nc/2.0 ), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
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Kohout, M., Wagner, F.R. & Grin, Y. Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs. Theor Chem Account 119, 413–420 (2008). https://doi.org/10.1007/s00214-007-0396-1
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DOI: https://doi.org/10.1007/s00214-007-0396-1