Property-optimized Gaussian atomic orbitals.

Property-optimized Gaussian expansions of Is-, 2s-, and 2p-Slater-type orbitals are obtained by weighting the usual fittings with r-2, r-1, rand r2. Pseudonormalized expectation values of r-2, r-1, r, r2, and _iV2 calculated with the very small-term expansions are of exceptional quality by comparison with the values calculated with unweighted expansion.

Main Author: Page, Gerald.
Other Authors: Ludwig, Oliver
Format: Villanova Faculty Authorship
Language: English
Published: 1971
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