Near-Nuclear Quality Indicators for Gaussian-Type Wavefunctions

Conrad C. Moore and Viktor N. Staroverov

Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada

Gaussian-type orbitals lack the electron–nucleus cusp, yet with appropriate construction they can still accurately capture the directional dependence of electron density in the near-nuclear region. This electron–nucleus anisotropy is reflected in the shape of cuspless electron densities and in the associated kinetic energy densities. We introduce simple anisotropy parameters and demonstrate that they provide sensitive and practical indicators of wavefunction quality in core regions.

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