Plain Capping for Improved Accuracy of Approximate One- and Two-Electron Densities at Two-Particle Coalescence Points
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DOI: 10.1021/acs.jctc.4c00533
Abstract: The values of the one-electron and intracule densities at two-particle coalescence points that enter the expressions for relativistic corrections to energies of Coulombic systems cannot be efficiently computed with sufficient accuracy from approximate wave functions… read more here.
Keywords: two particle; densities two; plain capping; particle coalescence ... See more keywords