Article ID Journal Published Year Pages File Type
5394393 Computational and Theoretical Chemistry 2013 8 Pages PDF
Abstract
► Reduced density matrices and cumulants are obtained for multi-determinant wavefunctions. ► Bonding indices may be hierarchically defined and generalized from n-order cumulants. ► multi-center bonding indices are decomposed into one-electron components.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants
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