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Entropy Deficiency Partitioning of Many-Electron Densities

MINIMUM ENTROPY DEFICIENCY PARTITIONING OF MANY-ELECTRON DENSITIES [Pg.155]

We are interested in the optimum partition of the known /c-electrom density in a molecule in the AIM (or subsystem) resolution satisfying the exhaustive division constraint  [Pg.158]

The fc-electron generalized information-theoretic criterion of equation (93) now reads [22]  [Pg.158]

The optimum ( stockholder ) -electron fragments 0f(a,. ylr. r ) are then uniquely determined by the molecular and promolecular -electron densities [Pg.158]

Therefore (see equation (103)), these Hirshfeld-type -electron density pieces in [Pg.158]

Minimum entropy deficiency partitioning of many-electron densities 155... [Pg.120]



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Electron deficiency

Electron density partitioning

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Partition electronic

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