Local orbital eigenvalues and basis set balance |
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Authors: | William E. Palke |
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Affiliation: | (1) Department of Chemistry, University of California at Santa Barbara, 93106 Santa Barbara, CA |
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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. |
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Keywords: | Basis sets Orbital eigenvalues Density functional |
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