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Local orbital eigenvalues and basis set balance
Authors:William E. Palke
Affiliation:(1) Department of Chemistry, University of California at Santa Barbara, 93106 Santa Barbara, CA
Abstract:Consideration of the chemical potential of an electron in a wavefunction suggests that a quantity called the local orbital eigenvalue and its variation in space provides a method of testing the balance of a basis set as a function of spatial position. The Hartree-Fock method as applied to the helium and neon atoms is used as an example.
Keywords:Basis sets  Orbital eigenvalues  Density functional
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