Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418663 | Journal of Molecular Structure: THEOCHEM | 2006 | 5 Pages |
Abstract
The definition of 'odd' electrons of Yamaguchi et al. and the related notion of 'effectively unpaired electrons' are revisited. An explanation is suggested for the bias with these definitions discussed recently by Head-Gordon. It is shown that some of the confusion is due to misapprehension of the spinless odd electron density in the context of the single-reference methods used. Starting from a more general spin-dependent formulation seems to put things into places.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Emil I. Proynov,