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The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
2000
Journal of Chemical Physics
The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ٌ 2 I(r) and ٌ 2 E(R) are analyzed at the Hartree-Fock ͑HF͒ and configuration interaction ͑CI͒ levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of
doi:10.1063/1.1305920
fatcat:kyqivpz33vdnzl4gndd6auufnq